REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1eys_1_M DATA FIRST_RESID 1 DATA SEQUENCE PEYQNIFTAV QVRAPAYPGV PLPKGNLPRI GRPIFSYWLG KIGDAQIGPI DATA SEQUENCE YLGLTGTLSI FFGLVAISII GFNMLASVHW DVFQFLKHFF WLGLEPPPPQ DATA SEQUENCE YGLRIPPLSE GGWWLIAGLF LTLSILLWWV RTYKRAEALG MSQHLSWAFA DATA SEQUENCE AAIFFYLVLG FIRPVMMGSW AKAVPFGIFP HLDWTAAFSI RYGNLYYNPF DATA SEQUENCE HMLSIAFLYG SALLFAMHGA TILSVSRFGG DREIDQITHR GTAAEGAALF DATA SEQUENCE WRWTMGFNAT MESIHRWAWW CAVLTVITAG IGILLSGTVV DNWYLWAVKH DATA SEQUENCE GMAPAYPEVV TAVNPYET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 E N 0.178 120.400 120.200 0.037 0.000 2.972 2 E HA 0.079 4.432 4.350 0.005 0.000 0.311 2 E C -1.658 175.000 176.600 0.097 0.000 1.132 2 E CA -0.495 55.935 56.400 0.050 0.000 0.912 2 E CB 0.750 30.458 29.700 0.014 0.000 1.174 2 E HN 0.597 nan 8.360 nan 0.000 0.462 3 Y N 2.381 122.662 120.300 -0.032 0.000 2.805 3 Y HA -0.119 4.434 4.550 0.005 0.000 0.337 3 Y C 1.063 176.937 175.900 -0.043 0.000 1.252 3 Y CA 0.596 58.677 58.100 -0.031 0.000 1.515 3 Y CB 0.696 39.132 38.460 -0.040 0.000 1.305 3 Y HN 0.455 nan 8.280 nan 0.000 0.600 4 Q N 3.137 122.826 119.800 -0.186 0.000 2.281 4 Q HA 0.055 4.399 4.340 0.005 0.000 0.215 4 Q C 0.033 175.699 176.000 -0.557 0.000 0.867 4 Q CA 0.431 56.053 55.803 -0.302 0.000 0.940 4 Q CB 0.191 28.841 28.738 -0.146 0.000 1.111 4 Q HN 0.773 nan 8.270 nan 0.000 0.513 5 N N -0.229 117.785 118.700 -1.143 0.000 2.758 5 N HA -0.176 4.567 4.740 0.005 0.000 0.248 5 N C -0.089 175.151 175.510 -0.450 0.000 1.076 5 N CA 0.414 52.866 53.050 -0.998 0.000 0.696 5 N CB -0.844 37.228 38.487 -0.692 0.000 0.979 5 N HN 0.211 nan 8.380 nan 0.000 0.550 6 I N -1.447 118.899 120.570 -0.373 0.000 2.685 6 I HA 0.135 4.309 4.170 0.005 0.000 0.251 6 I C 0.603 176.341 176.117 -0.631 0.000 1.102 6 I CA 1.080 62.057 61.300 -0.538 0.000 1.442 6 I CB -0.313 37.279 38.000 -0.680 0.000 1.194 6 I HN 0.038 nan 8.210 nan 0.000 0.448 7 F N 1.220 121.222 119.950 0.088 0.000 2.499 7 F HA 0.299 4.830 4.527 0.005 0.000 0.333 7 F C 0.563 176.433 175.800 0.117 0.000 1.138 7 F CA -0.849 57.199 58.000 0.079 0.000 0.945 7 F CB 1.216 40.249 39.000 0.055 0.000 1.181 7 F HN -0.286 nan 8.300 nan 0.000 0.435 8 T N 2.548 117.231 114.554 0.215 0.000 2.778 8 T HA 0.064 4.417 4.350 0.005 0.000 0.282 8 T C 1.107 175.810 174.700 0.004 0.000 0.983 8 T CA 0.413 62.573 62.100 0.101 0.000 1.193 8 T CB 0.992 69.867 68.868 0.011 0.000 0.938 8 T HN 0.782 nan 8.240 nan 0.000 0.523 9 A N 4.130 126.910 122.820 -0.067 0.000 2.072 9 A HA 0.378 4.701 4.320 0.005 0.000 0.216 9 A C 0.741 178.258 177.584 -0.112 0.000 1.156 9 A CA 0.296 52.270 52.037 -0.105 0.000 0.701 9 A CB 0.493 19.395 19.000 -0.164 0.000 0.816 9 A HN 0.612 nan 8.150 nan 0.000 0.458 10 V N 0.857 120.704 119.914 -0.113 0.000 2.610 10 V HA 0.248 4.371 4.120 0.005 0.000 0.298 10 V C -0.841 175.202 176.094 -0.086 0.000 1.067 10 V CA -0.745 61.501 62.300 -0.090 0.000 0.894 10 V CB 1.445 33.217 31.823 -0.085 0.000 1.015 10 V HN 0.571 nan 8.190 nan 0.000 0.432 11 Q N 2.459 122.205 119.800 -0.090 0.000 2.169 11 Q HA 0.894 5.237 4.340 0.005 0.000 0.234 11 Q C -0.647 175.310 176.000 -0.071 0.000 0.980 11 Q CA -0.864 54.886 55.803 -0.089 0.000 0.941 11 Q CB 2.576 31.239 28.738 -0.126 0.000 1.199 11 Q HN 0.748 nan 8.270 nan 0.000 0.496 12 V N -2.457 117.410 119.914 -0.077 0.000 3.087 12 V HA 0.696 4.819 4.120 0.005 0.000 0.306 12 V C -1.313 174.707 176.094 -0.124 0.000 1.187 12 V CA -1.182 61.068 62.300 -0.084 0.000 0.999 12 V CB 2.180 33.967 31.823 -0.060 0.000 1.049 12 V HN 0.627 nan 8.190 nan 0.000 0.431 13 R N 1.657 122.062 120.500 -0.159 0.000 2.832 13 R HA 0.982 5.326 4.340 0.005 0.000 0.271 13 R C -0.401 175.809 176.300 -0.151 0.000 0.996 13 R CA -0.210 55.734 56.100 -0.260 0.000 0.977 13 R CB 2.095 32.157 30.300 -0.396 0.000 1.168 13 R HN 1.418 nan 8.270 nan 0.000 0.482 14 A N 1.689 124.436 122.820 -0.121 0.000 2.609 14 A HA 0.646 4.970 4.320 0.005 0.000 0.291 14 A C -2.689 174.948 177.584 0.088 0.000 1.096 14 A CA -1.360 50.677 52.037 -0.000 0.000 0.684 14 A CB 1.168 20.194 19.000 0.042 0.000 1.282 14 A HN 0.415 nan 8.150 nan 0.000 0.412 15 P HA 0.367 nan 4.420 nan 0.000 0.264 15 P C 0.322 177.784 177.300 0.269 0.000 1.183 15 P CA 0.619 63.825 63.100 0.176 0.000 0.763 15 P CB 0.507 32.273 31.700 0.110 0.000 0.807 16 A N 3.092 126.116 122.820 0.340 0.000 2.577 16 A HA -0.022 4.302 4.320 0.005 0.000 0.233 16 A C -0.479 177.215 177.584 0.182 0.000 1.076 16 A CA 0.457 52.650 52.037 0.260 0.000 0.767 16 A CB -0.448 18.561 19.000 0.015 0.000 1.017 16 A HN 0.564 nan 8.150 nan 0.000 0.511 17 Y N 2.863 123.198 120.300 0.058 0.000 2.369 17 Y HA 0.421 4.974 4.550 0.005 0.000 0.337 17 Y C -1.361 174.544 175.900 0.009 0.000 0.961 17 Y CA -1.984 56.138 58.100 0.036 0.000 1.186 17 Y CB 1.625 40.109 38.460 0.041 0.000 1.139 17 Y HN 0.538 nan 8.280 nan 0.000 0.494 18 P HA 0.147 nan 4.420 nan 0.000 0.237 18 P C 0.297 177.440 177.300 -0.262 0.000 1.178 18 P CA 1.328 64.252 63.100 -0.293 0.000 0.766 18 P CB 0.354 31.889 31.700 -0.277 0.000 0.876 19 G N -0.536 107.999 108.800 -0.442 0.000 2.712 19 G HA2 -0.153 3.810 3.960 0.005 0.000 0.683 19 G HA3 -0.153 3.810 3.960 0.005 0.000 0.683 19 G C -0.699 174.218 174.900 0.028 0.000 1.320 19 G CA -0.584 44.545 45.100 0.048 0.000 0.847 19 G HN 0.074 nan 8.290 nan 0.000 0.553 20 V N 1.925 121.931 119.914 0.154 0.000 2.843 20 V HA 0.357 4.480 4.120 0.005 0.000 0.305 20 V C -1.242 174.855 176.094 0.004 0.000 1.065 20 V CA -0.185 62.167 62.300 0.086 0.000 1.116 20 V CB 1.099 32.959 31.823 0.063 0.000 0.968 20 V HN 0.713 nan 8.190 nan 0.000 0.487 21 P HA 0.336 nan 4.420 nan 0.000 0.276 21 P C -0.730 176.549 177.300 -0.035 0.000 1.235 21 P CA -0.228 62.857 63.100 -0.025 0.000 0.772 21 P CB 0.421 32.109 31.700 -0.019 0.000 0.871 22 L N 5.126 126.320 121.223 -0.048 0.000 2.399 22 L HA 0.473 4.816 4.340 0.005 0.000 0.266 22 L C -1.084 175.755 176.870 -0.051 0.000 1.114 22 L CA -1.821 52.975 54.840 -0.073 0.000 0.804 22 L CB 0.177 42.167 42.059 -0.115 0.000 1.146 22 L HN 0.334 nan 8.230 nan 0.000 0.451 23 P HA 0.033 nan 4.420 nan 0.000 0.339 23 P C -0.564 176.720 177.300 -0.027 0.000 1.376 23 P CA -0.410 62.667 63.100 -0.038 0.000 0.797 23 P CB 0.397 32.073 31.700 -0.041 0.000 1.872 24 K N 0.381 120.768 120.400 -0.021 0.000 2.245 24 K HA 0.296 4.620 4.320 0.005 0.000 0.281 24 K C 0.491 177.087 176.600 -0.008 0.000 1.079 24 K CA 0.773 57.053 56.287 -0.012 0.000 1.000 24 K CB -1.453 31.042 32.500 -0.009 0.000 1.038 24 K HN 0.841 nan 8.250 nan 0.000 0.430 25 G N 3.899 112.700 108.800 0.001 0.000 2.919 25 G HA2 -0.169 3.795 3.960 0.005 0.000 0.225 25 G HA3 -0.169 3.795 3.960 0.005 0.000 0.225 25 G C -0.655 174.264 174.900 0.031 0.000 1.117 25 G CA -0.743 44.365 45.100 0.014 0.000 1.033 25 G HN 0.651 nan 8.290 nan 0.000 0.532 26 N N 0.887 119.621 118.700 0.056 0.000 2.571 26 N HA 0.287 5.031 4.740 0.005 0.000 0.286 26 N C 0.720 176.355 175.510 0.208 0.000 1.138 26 N CA -0.789 52.343 53.050 0.138 0.000 0.859 26 N CB 1.675 40.154 38.487 -0.014 0.000 1.414 26 N HN 0.329 nan 8.380 nan 0.000 0.529 27 L N 1.291 122.647 121.223 0.221 0.000 2.498 27 L HA 0.084 4.427 4.340 0.005 0.000 0.293 27 L C -1.601 175.327 176.870 0.097 0.000 1.271 27 L CA -0.816 54.065 54.840 0.067 0.000 0.831 27 L CB -0.714 41.292 42.059 -0.088 0.000 1.091 27 L HN 0.133 nan 8.230 nan 0.000 0.535 28 P HA 0.007 nan 4.420 nan 0.000 0.275 28 P C -0.649 176.657 177.300 0.010 0.000 1.262 28 P CA 0.062 63.168 63.100 0.009 0.000 0.834 28 P CB 0.350 32.032 31.700 -0.029 0.000 1.098 29 R N 0.896 121.403 120.500 0.011 0.000 2.335 29 R HA 0.295 4.638 4.340 0.005 0.000 0.302 29 R C 0.393 176.674 176.300 -0.032 0.000 1.147 29 R CA -0.688 55.424 56.100 0.021 0.000 1.111 29 R CB -0.149 30.185 30.300 0.056 0.000 1.122 29 R HN 0.525 nan 8.270 nan 0.000 0.557 30 I N -0.053 120.473 120.570 -0.074 0.000 3.466 30 I HA 0.175 4.348 4.170 0.005 0.000 0.272 30 I C 0.663 176.754 176.117 -0.044 0.000 1.305 30 I CA 0.952 62.213 61.300 -0.066 0.000 1.307 30 I CB 0.279 38.227 38.000 -0.086 0.000 1.365 30 I HN 0.695 nan 8.210 nan 0.000 0.629 31 G N 2.391 111.167 108.800 -0.040 0.000 2.750 31 G HA2 -0.123 3.840 3.960 0.005 0.000 0.686 31 G HA3 -0.123 3.840 3.960 0.005 0.000 0.686 31 G C -0.798 174.079 174.900 -0.039 0.000 1.395 31 G CA -0.558 44.522 45.100 -0.034 0.000 0.918 31 G HN 0.913 nan 8.290 nan 0.000 0.594 32 R N 1.648 122.123 120.500 -0.043 0.000 2.532 32 R HA 0.636 4.979 4.340 0.005 0.000 0.297 32 R C -2.029 174.224 176.300 -0.077 0.000 0.984 32 R CA -2.116 53.953 56.100 -0.052 0.000 0.884 32 R CB 0.885 31.161 30.300 -0.039 0.000 1.182 32 R HN 0.535 nan 8.270 nan 0.000 0.442 33 P HA 0.055 nan 4.420 nan 0.000 0.272 33 P C -0.489 176.654 177.300 -0.262 0.000 1.210 33 P CA 0.126 63.097 63.100 -0.215 0.000 0.789 33 P CB 0.520 32.055 31.700 -0.275 0.000 0.849 34 I N -0.376 119.961 120.570 -0.389 0.000 3.093 34 I HA 0.459 4.632 4.170 0.005 0.000 0.308 34 I C -1.205 174.625 176.117 -0.478 0.000 1.303 34 I CA -0.587 60.536 61.300 -0.294 0.000 0.975 34 I CB 1.375 39.320 38.000 -0.092 0.000 1.286 34 I HN 0.146 nan 8.210 nan 0.000 0.459 35 F N 1.629 121.614 119.950 0.059 0.000 2.654 35 F HA 0.748 5.278 4.527 0.005 0.000 0.334 35 F C -0.191 175.663 175.800 0.091 0.000 1.078 35 F CA -0.640 57.401 58.000 0.068 0.000 0.986 35 F CB 2.091 41.129 39.000 0.063 0.000 1.362 35 F HN 0.238 nan 8.300 nan 0.000 0.498 36 S N -0.019 115.876 115.700 0.326 0.000 2.536 36 S HA 0.135 4.608 4.470 0.005 0.000 0.246 36 S C 0.028 174.790 174.600 0.270 0.000 1.077 36 S CA -0.675 57.692 58.200 0.279 0.000 1.091 36 S CB -0.295 63.046 63.200 0.234 0.000 1.148 36 S HN 0.730 nan 8.310 nan 0.000 0.447 37 Y N 3.750 124.103 120.300 0.088 0.000 2.264 37 Y HA -0.237 4.316 4.550 0.005 0.000 0.282 37 Y C 0.984 176.759 175.900 -0.208 0.000 1.204 37 Y CA 2.244 60.283 58.100 -0.103 0.000 1.228 37 Y CB -0.153 38.171 38.460 -0.225 0.000 0.971 37 Y HN 0.804 nan 8.280 nan 0.000 0.538 38 W N -1.271 120.107 121.300 0.130 0.000 2.539 38 W HA -0.006 4.657 4.660 0.006 0.000 0.281 38 W C 2.092 178.611 176.519 0.000 0.000 1.220 38 W CA 0.362 57.723 57.345 0.028 0.000 1.332 38 W CB -0.672 28.855 29.460 0.111 0.000 1.095 38 W HN 0.025 nan 8.180 nan 0.000 0.571 39 L N 0.698 122.071 121.223 0.249 0.000 2.042 39 L HA -0.049 4.295 4.340 0.005 0.000 0.210 39 L C 2.483 179.410 176.870 0.094 0.000 1.076 39 L CA 2.304 57.244 54.840 0.166 0.000 0.749 39 L CB -1.391 40.755 42.059 0.145 0.000 0.893 39 L HN 0.081 nan 8.230 nan 0.000 0.432 40 G N -1.430 107.389 108.800 0.032 0.000 2.485 40 G HA2 -0.333 3.630 3.960 0.005 0.000 0.221 40 G HA3 -0.333 3.630 3.960 0.005 0.000 0.221 40 G C 1.711 176.549 174.900 -0.103 0.000 1.115 40 G CA 0.832 45.904 45.100 -0.047 0.000 0.751 40 G HN 0.238 nan 8.290 nan 0.000 0.567 41 K N 0.207 120.519 120.400 -0.147 0.000 2.147 41 K HA 0.006 4.330 4.320 0.005 0.000 0.205 41 K C 2.224 178.923 176.600 0.165 0.000 1.049 41 K CA 1.117 57.356 56.287 -0.080 0.000 0.936 41 K CB -0.172 32.269 32.500 -0.098 0.000 0.722 41 K HN 0.660 nan 8.250 nan 0.000 0.446 42 I N -5.571 115.093 120.570 0.156 0.000 4.288 42 I HA 0.388 4.561 4.170 0.005 0.000 0.331 42 I C 0.683 176.837 176.117 0.061 0.000 1.322 42 I CA -0.248 61.137 61.300 0.140 0.000 1.149 42 I CB 1.150 39.258 38.000 0.179 0.000 1.112 42 I HN -0.050 nan 8.210 nan 0.000 0.403 43 G N 1.094 109.929 108.800 0.058 0.000 2.548 43 G HA2 0.210 4.174 3.960 0.005 0.000 0.301 43 G HA3 0.210 4.174 3.960 0.005 0.000 0.301 43 G C -1.907 173.024 174.900 0.051 0.000 1.349 43 G CA -0.416 44.712 45.100 0.045 0.000 0.792 43 G HN 0.242 nan 8.290 nan 0.000 0.481 44 D N -0.202 120.231 120.400 0.054 0.000 2.520 44 D HA 0.354 4.998 4.640 0.005 0.000 0.243 44 D C 1.361 177.723 176.300 0.103 0.000 1.160 44 D CA 0.797 54.841 54.000 0.074 0.000 0.877 44 D CB 1.141 41.981 40.800 0.067 0.000 1.150 44 D HN 0.650 nan 8.370 nan 0.000 0.494 45 A N 3.740 126.648 122.820 0.147 0.000 2.167 45 A HA -0.077 4.246 4.320 0.005 0.000 0.214 45 A C 1.219 178.950 177.584 0.244 0.000 1.151 45 A CA 0.231 52.390 52.037 0.203 0.000 0.735 45 A CB -0.435 18.701 19.000 0.227 0.000 0.802 45 A HN 0.769 nan 8.150 nan 0.000 0.467 46 Q N 0.496 120.428 119.800 0.220 0.000 2.289 46 Q HA 0.381 4.724 4.340 0.005 0.000 0.273 46 Q C -1.121 174.848 176.000 -0.052 0.000 1.029 46 Q CA 0.181 55.974 55.803 -0.017 0.000 0.896 46 Q CB 0.238 28.990 28.738 0.024 0.000 1.182 46 Q HN 0.513 nan 8.270 nan 0.000 0.385 47 I N 4.606 125.094 120.570 -0.138 0.000 2.354 47 I HA 0.493 4.666 4.170 0.005 0.000 0.286 47 I C 0.394 176.443 176.117 -0.113 0.000 1.007 47 I CA -0.423 60.837 61.300 -0.068 0.000 1.167 47 I CB 1.471 39.446 38.000 -0.040 0.000 1.320 47 I HN 0.812 nan 8.210 nan 0.000 0.458 48 G N 6.197 114.959 108.800 -0.064 0.000 3.195 48 G HA2 0.535 4.498 3.960 0.005 0.000 0.217 48 G HA3 0.535 4.498 3.960 0.005 0.000 0.217 48 G C -2.914 171.967 174.900 -0.031 0.000 1.166 48 G CA -1.084 43.975 45.100 -0.068 0.000 0.812 48 G HN 0.283 nan 8.290 nan 0.000 0.617 49 P HA 0.203 nan 4.420 nan 0.000 0.259 49 P C -0.786 176.524 177.300 0.016 0.000 1.163 49 P CA 0.587 63.681 63.100 -0.009 0.000 0.760 49 P CB 0.251 31.946 31.700 -0.009 0.000 0.762 50 I N 3.214 123.794 120.570 0.016 0.000 2.693 50 I HA 0.413 4.586 4.170 0.005 0.000 0.303 50 I C -0.319 175.826 176.117 0.046 0.000 1.025 50 I CA -0.978 60.343 61.300 0.035 0.000 1.086 50 I CB 1.267 39.281 38.000 0.023 0.000 1.268 50 I HN 0.250 nan 8.210 nan 0.000 0.440 51 Y N 5.161 125.424 120.300 -0.062 0.000 2.360 51 Y HA 0.747 5.300 4.550 0.005 0.000 0.337 51 Y C -1.328 174.518 175.900 -0.090 0.000 1.039 51 Y CA -0.875 57.179 58.100 -0.077 0.000 1.109 51 Y CB 1.429 39.833 38.460 -0.095 0.000 1.201 51 Y HN 0.490 nan 8.280 nan 0.000 0.458 52 L N 6.200 127.013 121.223 -0.683 0.000 2.518 52 L HA 0.608 4.952 4.340 0.005 0.000 0.262 52 L C -0.127 176.431 176.870 -0.519 0.000 0.982 52 L CA -0.035 54.558 54.840 -0.412 0.000 0.873 52 L CB 1.169 43.087 42.059 -0.235 0.000 1.198 52 L HN 0.834 nan 8.230 nan 0.000 0.427 53 G N 1.841 110.453 108.800 -0.313 0.000 2.736 53 G HA2 0.330 4.293 3.960 0.005 0.000 0.229 53 G HA3 0.330 4.293 3.960 0.005 0.000 0.229 53 G C 0.418 175.254 174.900 -0.106 0.000 1.380 53 G CA -0.198 44.801 45.100 -0.168 0.000 1.040 53 G HN 0.479 nan 8.290 nan 0.000 0.568 54 L N -0.063 121.124 121.223 -0.061 0.000 1.988 54 L HA 0.018 4.361 4.340 0.005 0.000 0.207 54 L C 2.963 179.790 176.870 -0.072 0.000 1.071 54 L CA 2.996 57.794 54.840 -0.070 0.000 0.744 54 L CB -1.315 40.713 42.059 -0.050 0.000 0.893 54 L HN 0.576 nan 8.230 nan 0.000 0.433 55 T N -0.009 114.519 114.554 -0.044 0.000 2.536 55 T HA -0.255 4.098 4.350 0.005 0.000 0.263 55 T C 1.753 176.429 174.700 -0.041 0.000 1.115 55 T CA 1.883 63.961 62.100 -0.037 0.000 1.180 55 T CB -1.560 67.298 68.868 -0.017 0.000 0.864 55 T HN 0.576 nan 8.240 nan 0.000 0.419 56 G N 0.034 108.797 108.800 -0.061 0.000 2.469 56 G HA2 -0.286 3.677 3.960 0.005 0.000 0.220 56 G HA3 -0.286 3.677 3.960 0.005 0.000 0.220 56 G C 1.711 176.625 174.900 0.023 0.000 1.136 56 G CA 1.736 46.799 45.100 -0.061 0.000 0.759 56 G HN 0.559 nan 8.290 nan 0.000 0.562 57 T N -0.102 114.434 114.554 -0.031 0.000 2.812 57 T HA 0.000 4.353 4.350 0.005 0.000 0.264 57 T C 2.276 176.952 174.700 -0.039 0.000 1.042 57 T CA 0.825 62.912 62.100 -0.022 0.000 1.140 57 T CB -0.217 68.610 68.868 -0.068 0.000 0.870 57 T HN 0.051 nan 8.240 nan 0.000 0.445 58 L N 1.339 122.488 121.223 -0.124 0.000 2.450 58 L HA 0.104 4.447 4.340 0.005 0.000 0.224 58 L C 2.555 179.231 176.870 -0.323 0.000 1.149 58 L CA 1.350 56.009 54.840 -0.301 0.000 0.816 58 L CB -0.673 41.197 42.059 -0.315 0.000 0.932 58 L HN 0.277 nan 8.230 nan 0.000 0.449 59 S N -1.436 114.232 115.700 -0.053 0.000 2.441 59 S HA 0.056 4.529 4.470 0.005 0.000 0.224 59 S C 1.987 176.671 174.600 0.139 0.000 1.043 59 S CA 0.189 58.443 58.200 0.090 0.000 0.948 59 S CB -0.001 63.367 63.200 0.280 0.000 0.810 59 S HN 0.358 nan 8.310 nan 0.000 0.504 60 I N 1.026 121.692 120.570 0.159 0.000 2.252 60 I HA -0.086 4.088 4.170 0.005 0.000 0.245 60 I C 2.180 178.374 176.117 0.129 0.000 1.102 60 I CA 1.294 62.677 61.300 0.137 0.000 1.385 60 I CB -0.547 37.538 38.000 0.142 0.000 1.064 60 I HN 0.357 nan 8.210 nan 0.000 0.414 61 F N 2.408 122.356 119.950 -0.003 0.000 2.000 61 F HA -0.310 4.220 4.527 0.006 0.000 0.296 61 F C 2.322 178.232 175.800 0.184 0.000 1.159 61 F CA 1.691 59.715 58.000 0.039 0.000 1.183 61 F CB -0.842 38.132 39.000 -0.042 0.000 0.959 61 F HN -0.106 nan 8.300 nan 0.000 0.490 62 F N 1.472 121.247 119.950 -0.292 0.000 2.111 62 F HA -0.171 4.359 4.527 0.005 0.000 0.300 62 F C 2.800 178.485 175.800 -0.191 0.000 1.088 62 F CA 1.124 58.903 58.000 -0.367 0.000 1.243 62 F CB -1.978 36.887 39.000 -0.225 0.000 0.996 62 F HN 0.200 nan 8.300 nan 0.000 0.483 63 G N -0.238 108.615 108.800 0.089 0.000 2.422 63 G HA2 -0.204 3.759 3.960 0.005 0.000 0.218 63 G HA3 -0.204 3.759 3.960 0.005 0.000 0.218 63 G C 1.869 176.732 174.900 -0.062 0.000 1.146 63 G CA 0.716 45.821 45.100 0.008 0.000 0.769 63 G HN 0.375 nan 8.290 nan 0.000 0.547 64 L N 0.132 121.313 121.223 -0.070 0.000 2.240 64 L HA 0.001 4.344 4.340 0.005 0.000 0.211 64 L C 2.921 179.706 176.870 -0.141 0.000 1.106 64 L CA 0.007 54.790 54.840 -0.095 0.000 0.793 64 L CB -0.225 41.807 42.059 -0.044 0.000 0.927 64 L HN 0.078 nan 8.230 nan 0.000 0.446 65 V N 0.301 120.110 119.914 -0.175 0.000 2.237 65 V HA -0.329 3.794 4.120 0.005 0.000 0.245 65 V C 2.789 178.771 176.094 -0.187 0.000 1.046 65 V CA 2.004 64.206 62.300 -0.163 0.000 1.007 65 V CB -0.913 30.866 31.823 -0.074 0.000 0.638 65 V HN 0.491 nan 8.190 nan 0.000 0.445 66 A N -0.139 122.586 122.820 -0.159 0.000 1.908 66 A HA -0.209 4.114 4.320 0.005 0.000 0.218 66 A C 2.150 179.526 177.584 -0.347 0.000 1.181 66 A CA 2.160 54.027 52.037 -0.283 0.000 0.627 66 A CB -0.653 18.200 19.000 -0.246 0.000 0.818 66 A HN 0.553 nan 8.150 nan 0.000 0.445 67 I N -0.435 119.973 120.570 -0.271 0.000 2.394 67 I HA -0.191 3.982 4.170 0.005 0.000 0.251 67 I C 2.563 178.510 176.117 -0.283 0.000 1.136 67 I CA 1.240 62.383 61.300 -0.262 0.000 1.425 67 I CB -0.242 37.644 38.000 -0.190 0.000 1.079 67 I HN 0.221 nan 8.210 nan 0.000 0.425 68 S N 0.892 116.422 115.700 -0.283 0.000 2.357 68 S HA -0.040 4.433 4.470 0.005 0.000 0.221 68 S C 2.029 176.412 174.600 -0.361 0.000 1.031 68 S CA 1.048 59.032 58.200 -0.361 0.000 0.982 68 S CB -0.203 62.859 63.200 -0.230 0.000 0.853 68 S HN 0.301 nan 8.310 nan 0.000 0.458 69 I N 1.545 121.931 120.570 -0.305 0.000 2.208 69 I HA -0.211 3.962 4.170 0.005 0.000 0.245 69 I C 1.988 177.892 176.117 -0.356 0.000 1.097 69 I CA 1.175 62.254 61.300 -0.368 0.000 1.363 69 I CB -0.395 37.363 38.000 -0.402 0.000 1.051 69 I HN 0.261 nan 8.210 nan 0.000 0.413 70 I N 0.412 120.778 120.570 -0.341 0.000 2.179 70 I HA -0.229 3.944 4.170 0.005 0.000 0.242 70 I C 2.671 178.684 176.117 -0.174 0.000 1.088 70 I CA 1.717 62.863 61.300 -0.257 0.000 1.357 70 I CB -0.970 36.852 38.000 -0.296 0.000 1.051 70 I HN 0.285 nan 8.210 nan 0.000 0.409 71 G N 0.685 109.348 108.800 -0.230 0.000 2.433 71 G HA2 -0.233 3.731 3.960 0.005 0.000 0.216 71 G HA3 -0.233 3.731 3.960 0.005 0.000 0.216 71 G C 1.464 176.184 174.900 -0.299 0.000 1.186 71 G CA 0.449 45.425 45.100 -0.206 0.000 0.779 71 G HN 0.160 nan 8.290 nan 0.000 0.543 72 F N 1.663 121.423 119.950 -0.316 0.000 2.120 72 F HA -0.110 4.420 4.527 0.005 0.000 0.300 72 F C 2.628 178.106 175.800 -0.536 0.000 1.095 72 F CA 1.017 58.757 58.000 -0.432 0.000 1.249 72 F CB -0.638 38.192 39.000 -0.284 0.000 0.995 72 F HN 0.107 nan 8.300 nan 0.000 0.480 73 N N 0.104 118.677 118.700 -0.211 0.000 2.104 73 N HA -0.200 4.543 4.740 0.005 0.000 0.190 73 N C 1.905 177.313 175.510 -0.171 0.000 1.024 73 N CA 1.707 54.633 53.050 -0.208 0.000 0.853 73 N CB -0.342 38.053 38.487 -0.153 0.000 1.008 73 N HN 0.311 nan 8.380 nan 0.000 0.424 74 M N 0.426 119.978 119.600 -0.080 0.000 2.213 74 M HA -0.099 4.385 4.480 0.005 0.000 0.263 74 M C 2.233 178.541 176.300 0.013 0.000 1.062 74 M CA 0.935 56.273 55.300 0.064 0.000 1.105 74 M CB -0.162 32.616 32.600 0.297 0.000 1.385 74 M HN 0.147 nan 8.290 nan 0.000 0.417 75 L N -0.075 120.968 121.223 -0.299 0.000 2.109 75 L HA -0.101 4.242 4.340 0.005 0.000 0.207 75 L C 2.668 178.965 176.870 -0.955 0.000 1.086 75 L CA 0.995 55.471 54.840 -0.606 0.000 0.760 75 L CB -0.381 41.137 42.059 -0.901 0.000 0.910 75 L HN 0.271 nan 8.230 nan 0.000 0.437 76 A N -0.421 121.740 122.820 -1.099 0.000 1.930 76 A HA -0.201 4.122 4.320 0.005 0.000 0.217 76 A C 2.420 179.757 177.584 -0.410 0.000 1.175 76 A CA 1.676 53.136 52.037 -0.961 0.000 0.627 76 A CB -0.596 18.175 19.000 -0.382 0.000 0.815 76 A HN 0.565 nan 8.150 nan 0.000 0.443 77 S N -1.112 114.432 115.700 -0.261 0.000 2.474 77 S HA -0.001 4.473 4.470 0.005 0.000 0.235 77 S C 1.232 175.733 174.600 -0.165 0.000 0.997 77 S CA 1.213 59.318 58.200 -0.160 0.000 0.949 77 S CB -0.143 63.022 63.200 -0.058 0.000 0.766 77 S HN 0.495 nan 8.310 nan 0.000 0.517 78 V N 0.879 120.724 119.914 -0.115 0.000 3.271 78 V HA 0.337 4.460 4.120 0.005 0.000 0.327 78 V C -0.021 176.171 176.094 0.164 0.000 1.389 78 V CA -0.079 62.244 62.300 0.038 0.000 1.156 78 V CB -1.500 30.398 31.823 0.124 0.000 1.103 78 V HN 0.763 nan 8.190 nan 0.000 0.453 79 H N -2.386 116.707 119.070 0.039 0.000 3.132 79 H HA -0.203 4.356 4.556 0.006 0.000 0.237 79 H C 0.444 175.975 175.328 0.339 0.000 1.189 79 H CA 1.009 57.165 56.048 0.180 0.000 1.129 79 H CB -2.099 27.757 29.762 0.157 0.000 1.225 79 H HN 0.642 nan 8.280 nan 0.000 0.323 80 W N -1.376 120.002 121.300 0.130 0.000 2.829 80 W HA -0.213 4.450 4.660 0.005 0.000 0.293 80 W C 0.090 176.667 176.519 0.097 0.000 1.133 80 W CA 0.919 58.312 57.345 0.081 0.000 0.572 80 W CB -1.288 28.202 29.460 0.049 0.000 2.175 80 W HN 0.445 nan 8.180 nan 0.000 1.311 81 D N 0.664 121.238 120.400 0.290 0.000 2.380 81 D HA 0.339 4.982 4.640 0.005 0.000 0.230 81 D C 0.925 177.386 176.300 0.269 0.000 1.154 81 D CA 0.033 54.189 54.000 0.261 0.000 0.859 81 D CB 1.340 42.292 40.800 0.254 0.000 1.045 81 D HN -0.064 nan 8.370 nan 0.000 0.495 82 V N 4.408 124.463 119.914 0.235 0.000 3.186 82 V HA -0.159 3.964 4.120 0.005 0.000 0.270 82 V C 1.815 178.102 176.094 0.321 0.000 1.149 82 V CA 0.827 63.268 62.300 0.236 0.000 1.160 82 V CB -0.980 30.930 31.823 0.146 0.000 0.758 82 V HN 0.484 nan 8.190 nan 0.000 0.516 83 F N 0.873 120.905 119.950 0.137 0.000 2.147 83 F HA -0.027 4.503 4.527 0.005 0.000 0.291 83 F C 2.446 178.311 175.800 0.109 0.000 1.093 83 F CA 1.681 59.740 58.000 0.097 0.000 1.263 83 F CB -0.106 38.938 39.000 0.073 0.000 1.036 83 F HN 0.067 nan 8.300 nan 0.000 0.481 84 Q N -0.268 119.725 119.800 0.321 0.000 2.119 84 Q HA -0.183 4.161 4.340 0.005 0.000 0.201 84 Q C 2.069 178.225 176.000 0.260 0.000 0.972 84 Q CA 1.856 57.824 55.803 0.275 0.000 0.847 84 Q CB -0.859 28.069 28.738 0.317 0.000 0.903 84 Q HN 0.509 nan 8.270 nan 0.000 0.433 85 F N -0.292 119.718 119.950 0.100 0.000 2.134 85 F HA -0.167 4.363 4.527 0.006 0.000 0.299 85 F C 1.510 177.324 175.800 0.023 0.000 1.097 85 F CA 1.274 59.311 58.000 0.063 0.000 1.264 85 F CB -0.192 38.815 39.000 0.011 0.000 1.001 85 F HN 0.076 nan 8.300 nan 0.000 0.479 86 L N 0.435 121.637 121.223 -0.035 0.000 2.056 86 L HA -0.191 4.152 4.340 0.005 0.000 0.207 86 L C 2.639 179.312 176.870 -0.329 0.000 1.078 86 L CA 1.703 56.374 54.840 -0.281 0.000 0.749 86 L CB -0.672 41.288 42.059 -0.165 0.000 0.901 86 L HN 0.153 nan 8.230 nan 0.000 0.433 87 K N -0.826 119.393 120.400 -0.301 0.000 2.097 87 K HA -0.178 4.146 4.320 0.005 0.000 0.206 87 K C 1.622 177.967 176.600 -0.425 0.000 1.049 87 K CA 1.313 57.353 56.287 -0.411 0.000 0.933 87 K CB 0.041 32.235 32.500 -0.510 0.000 0.717 87 K HN 0.441 nan 8.250 nan 0.000 0.442 88 H N -1.157 117.850 119.070 -0.105 0.000 2.652 88 H HA 0.005 4.565 4.556 0.005 0.000 0.274 88 H C 1.207 176.608 175.328 0.122 0.000 1.021 88 H CA 0.012 56.073 56.048 0.022 0.000 1.187 88 H CB 0.173 29.904 29.762 -0.053 0.000 1.505 88 H HN 0.194 nan 8.280 nan 0.000 0.530 89 F N 1.784 121.555 119.950 -0.299 0.000 2.101 89 F HA -0.352 4.178 4.527 0.005 0.000 0.298 89 F C 1.605 177.202 175.800 -0.338 0.000 1.076 89 F CA 1.633 59.315 58.000 -0.530 0.000 1.248 89 F CB -0.918 37.566 39.000 -0.859 0.000 0.999 89 F HN 0.028 nan 8.300 nan 0.000 0.488 90 F N -1.196 118.429 119.950 -0.542 0.000 2.216 90 F HA -0.254 4.276 4.527 0.005 0.000 0.300 90 F C 2.120 177.281 175.800 -1.064 0.000 1.085 90 F CA 0.758 57.990 58.000 -1.280 0.000 1.326 90 F CB -0.665 37.027 39.000 -2.181 0.000 1.027 90 F HN 0.070 nan 8.300 nan 0.000 0.497 91 W N 0.650 121.819 121.300 -0.217 0.000 3.139 91 W HA 0.226 4.889 4.660 0.005 0.000 0.260 91 W C 0.448 176.949 176.519 -0.029 0.000 1.312 91 W CA -0.015 57.339 57.345 0.016 0.000 1.606 91 W CB -0.286 29.260 29.460 0.144 0.000 1.118 91 W HN -0.089 nan 8.180 nan 0.000 0.675 92 L N 0.268 121.530 121.223 0.066 0.000 2.466 92 L HA 0.693 5.037 4.340 0.005 0.000 0.257 92 L C 0.783 177.659 176.870 0.010 0.000 1.189 92 L CA 0.184 55.047 54.840 0.038 0.000 0.813 92 L CB 0.213 42.282 42.059 0.015 0.000 1.118 92 L HN -0.145 nan 8.230 nan 0.000 0.471 93 G N 0.824 109.665 108.800 0.068 0.000 2.368 93 G HA2 0.415 4.378 3.960 0.005 0.000 0.293 93 G HA3 0.415 4.378 3.960 0.005 0.000 0.293 93 G C -2.344 172.642 174.900 0.144 0.000 1.467 93 G CA -0.677 44.485 45.100 0.104 0.000 0.804 93 G HN 0.351 nan 8.290 nan 0.000 0.535 94 L N 1.174 122.530 121.223 0.221 0.000 2.324 94 L HA 0.572 4.915 4.340 0.005 0.000 0.274 94 L C 0.193 177.301 176.870 0.395 0.000 1.012 94 L CA -0.882 54.126 54.840 0.280 0.000 0.859 94 L CB 0.779 43.011 42.059 0.288 0.000 1.224 94 L HN 0.532 nan 8.230 nan 0.000 0.429 95 E N 5.444 125.794 120.200 0.250 0.000 2.392 95 E HA 0.298 4.651 4.350 0.005 0.000 0.259 95 E C -2.409 174.189 176.600 -0.003 0.000 1.108 95 E CA -1.505 54.977 56.400 0.136 0.000 0.916 95 E CB 0.040 29.789 29.700 0.082 0.000 0.989 95 E HN 0.456 nan 8.360 nan 0.000 0.432 96 P HA 0.257 nan 4.420 nan 0.000 0.278 96 P C -2.571 174.509 177.300 -0.366 0.000 1.258 96 P CA -1.765 60.755 63.100 -0.966 0.000 0.811 96 P CB -0.331 30.590 31.700 -1.300 0.000 1.063 97 P HA 0.048 nan 4.420 nan 0.000 0.266 97 P C -2.261 175.054 177.300 0.024 0.000 1.180 97 P CA 0.037 63.078 63.100 -0.097 0.000 0.765 97 P CB -1.205 30.474 31.700 -0.035 0.000 0.806 98 P HA 0.128 nan 4.420 nan 0.000 0.276 98 P C -1.670 175.745 177.300 0.192 0.000 1.252 98 P CA -1.502 61.694 63.100 0.160 0.000 0.802 98 P CB -0.315 31.510 31.700 0.208 0.000 1.035 99 P HA -0.223 nan 4.420 nan 0.000 0.218 99 P C 1.085 178.418 177.300 0.054 0.000 1.148 99 P CA 1.769 64.910 63.100 0.067 0.000 0.822 99 P CB -0.210 31.503 31.700 0.023 0.000 0.784 100 Q N -0.903 118.908 119.800 0.018 0.000 2.217 100 Q HA -0.210 4.134 4.340 0.005 0.000 0.209 100 Q C 1.724 177.613 176.000 -0.184 0.000 0.988 100 Q CA 1.613 57.343 55.803 -0.122 0.000 0.878 100 Q CB -1.168 27.419 28.738 -0.250 0.000 0.909 100 Q HN 0.385 nan 8.270 nan 0.000 0.424 101 Y N 0.376 120.698 120.300 0.036 0.000 2.517 101 Y HA 0.122 4.675 4.550 0.005 0.000 0.281 101 Y C 1.915 177.844 175.900 0.047 0.000 1.125 101 Y CA 0.389 58.525 58.100 0.061 0.000 1.283 101 Y CB -0.070 38.457 38.460 0.113 0.000 1.042 101 Y HN 0.309 nan 8.280 nan 0.000 0.547 102 G N 0.998 109.875 108.800 0.129 0.000 2.634 102 G HA2 -0.364 3.600 3.960 0.005 0.000 0.318 102 G HA3 -0.364 3.600 3.960 0.005 0.000 0.318 102 G C 0.607 175.469 174.900 -0.064 0.000 1.207 102 G CA 0.785 45.886 45.100 0.001 0.000 0.987 102 G HN 0.270 nan 8.290 nan 0.000 0.547 103 L N 1.225 122.375 121.223 -0.122 0.000 2.857 103 L HA 0.316 4.659 4.340 0.005 0.000 0.249 103 L C 1.486 178.522 176.870 0.275 0.000 1.172 103 L CA -0.380 54.287 54.840 -0.287 0.000 0.980 103 L CB 0.180 41.950 42.059 -0.483 0.000 1.299 103 L HN 0.293 nan 8.230 nan 0.000 0.535 104 R N 0.713 121.379 120.500 0.277 0.000 2.784 104 R HA 0.174 4.517 4.340 0.005 0.000 0.266 104 R C -0.159 176.349 176.300 0.346 0.000 1.044 104 R CA -0.046 56.229 56.100 0.292 0.000 1.151 104 R CB 0.781 31.253 30.300 0.288 0.000 1.037 104 R HN -0.020 nan 8.270 nan 0.000 0.478 105 I N 4.556 125.256 120.570 0.217 0.000 2.301 105 I HA 0.188 4.362 4.170 0.005 0.000 0.292 105 I C -1.606 174.497 176.117 -0.024 0.000 1.046 105 I CA -2.195 59.154 61.300 0.081 0.000 1.282 105 I CB 0.440 38.471 38.000 0.052 0.000 1.409 105 I HN 0.446 nan 8.210 nan 0.000 0.484 106 P HA 0.427 nan 4.420 nan 0.000 0.280 106 P C -2.739 174.399 177.300 -0.270 0.000 1.272 106 P CA -1.675 61.175 63.100 -0.418 0.000 0.819 106 P CB 0.188 31.185 31.700 -1.171 0.000 1.122 107 P HA 0.061 nan 4.420 nan 0.000 0.268 107 P C 1.351 178.469 177.300 -0.303 0.000 1.208 107 P CA -0.063 62.923 63.100 -0.189 0.000 0.777 107 P CB 0.769 32.412 31.700 -0.094 0.000 0.875 108 L N 1.836 122.783 121.223 -0.460 0.000 1.991 108 L HA -0.293 4.050 4.340 0.005 0.000 0.221 108 L C 2.605 179.112 176.870 -0.606 0.000 1.079 108 L CA 2.858 57.177 54.840 -0.869 0.000 0.778 108 L CB -1.438 39.760 42.059 -1.435 0.000 0.893 108 L HN 0.497 nan 8.230 nan 0.000 0.437 109 S N -1.413 114.123 115.700 -0.273 0.000 2.547 109 S HA -0.138 4.336 4.470 0.005 0.000 0.235 109 S C 1.192 175.818 174.600 0.044 0.000 0.980 109 S CA 0.823 59.048 58.200 0.042 0.000 0.941 109 S CB -0.276 62.981 63.200 0.095 0.000 0.763 109 S HN 0.495 nan 8.310 nan 0.000 0.532 110 E N 0.064 120.230 120.200 -0.056 0.000 2.939 110 E HA 0.409 4.762 4.350 0.005 0.000 0.215 110 E C 0.779 177.283 176.600 -0.160 0.000 1.025 110 E CA 0.072 56.441 56.400 -0.053 0.000 1.259 110 E CB 0.188 29.874 29.700 -0.024 0.000 1.228 110 E HN 0.614 nan 8.360 nan 0.000 0.443 111 G N -0.258 108.506 108.800 -0.062 0.000 2.307 111 G HA2 -0.285 3.679 3.960 0.005 0.000 0.210 111 G HA3 -0.285 3.679 3.960 0.005 0.000 0.210 111 G C 1.149 176.024 174.900 -0.042 0.000 1.005 111 G CA -0.119 44.955 45.100 -0.044 0.000 0.634 111 G HN 0.480 nan 8.290 nan 0.000 0.496 112 G N -0.068 108.620 108.800 -0.188 0.000 2.485 112 G HA2 -0.129 3.834 3.960 0.005 0.000 0.221 112 G HA3 -0.129 3.834 3.960 0.005 0.000 0.221 112 G C 1.477 176.301 174.900 -0.126 0.000 1.115 112 G CA 1.493 46.452 45.100 -0.236 0.000 0.751 112 G HN 0.618 nan 8.290 nan 0.000 0.567 113 W N -0.915 120.366 121.300 -0.032 0.000 2.381 113 W HA 0.066 4.729 4.660 0.006 0.000 0.301 113 W C 2.326 178.838 176.519 -0.013 0.000 1.205 113 W CA -0.001 57.317 57.345 -0.044 0.000 1.285 113 W CB -0.181 29.274 29.460 -0.008 0.000 1.133 113 W HN 0.293 nan 8.180 nan 0.000 0.521 114 W N 0.709 122.107 121.300 0.163 0.000 2.355 114 W HA -0.211 4.452 4.660 0.005 0.000 0.309 114 W C 2.023 178.576 176.519 0.056 0.000 1.206 114 W CA 1.764 59.197 57.345 0.146 0.000 1.284 114 W CB -0.638 28.879 29.460 0.095 0.000 1.145 114 W HN -0.264 nan 8.180 nan 0.000 0.502 115 L N 0.216 121.622 121.223 0.306 0.000 2.187 115 L HA -0.223 4.120 4.340 0.005 0.000 0.213 115 L C 2.405 179.194 176.870 -0.134 0.000 1.100 115 L CA 1.237 56.095 54.840 0.030 0.000 0.765 115 L CB -0.719 41.241 42.059 -0.164 0.000 0.904 115 L HN 0.153 nan 8.230 nan 0.000 0.437 116 I N -0.639 119.861 120.570 -0.116 0.000 2.500 116 I HA -0.173 4.001 4.170 0.005 0.000 0.252 116 I C 2.554 178.456 176.117 -0.358 0.000 1.142 116 I CA 0.857 62.017 61.300 -0.234 0.000 1.451 116 I CB 0.091 37.994 38.000 -0.162 0.000 1.093 116 I HN 0.166 nan 8.210 nan 0.000 0.430 117 A N 0.152 122.770 122.820 -0.337 0.000 1.968 117 A HA -0.005 4.318 4.320 0.005 0.000 0.217 117 A C 2.253 179.549 177.584 -0.481 0.000 1.169 117 A CA 1.349 53.087 52.037 -0.497 0.000 0.638 117 A CB -1.097 17.479 19.000 -0.708 0.000 0.812 117 A HN 0.473 nan 8.150 nan 0.000 0.446 118 G N -0.072 108.449 108.800 -0.464 0.000 2.394 118 G HA2 -0.044 3.919 3.960 0.005 0.000 0.214 118 G HA3 -0.044 3.919 3.960 0.005 0.000 0.214 118 G C 1.460 176.245 174.900 -0.192 0.000 1.176 118 G CA 1.045 45.913 45.100 -0.387 0.000 0.786 118 G HN 0.442 nan 8.290 nan 0.000 0.533 119 L N -0.007 121.128 121.223 -0.146 0.000 1.989 119 L HA 0.036 4.379 4.340 0.005 0.000 0.211 119 L C 2.479 179.400 176.870 0.084 0.000 1.071 119 L CA 1.748 56.571 54.840 -0.029 0.000 0.749 119 L CB -0.834 41.263 42.059 0.064 0.000 0.890 119 L HN 0.160 nan 8.230 nan 0.000 0.431 120 F N -1.180 118.618 119.950 -0.253 0.000 2.186 120 F HA -0.114 4.417 4.527 0.006 0.000 0.299 120 F C 2.251 177.961 175.800 -0.150 0.000 1.090 120 F CA 0.876 58.718 58.000 -0.262 0.000 1.307 120 F CB -1.134 37.681 39.000 -0.309 0.000 1.019 120 F HN 0.138 nan 8.300 nan 0.000 0.489 121 L N 0.018 121.254 121.223 0.021 0.000 1.976 121 L HA -0.186 4.157 4.340 0.005 0.000 0.209 121 L C 2.374 179.274 176.870 0.049 0.000 1.071 121 L CA 2.184 57.023 54.840 -0.003 0.000 0.746 121 L CB -1.463 40.576 42.059 -0.033 0.000 0.890 121 L HN 0.102 nan 8.230 nan 0.000 0.432 122 T N -0.032 114.580 114.554 0.097 0.000 2.653 122 T HA -0.251 4.102 4.350 0.005 0.000 0.268 122 T C 1.866 176.591 174.700 0.041 0.000 1.035 122 T CA 1.878 64.047 62.100 0.114 0.000 1.154 122 T CB -0.484 68.397 68.868 0.022 0.000 0.862 122 T HN 0.185 nan 8.240 nan 0.000 0.441 123 L N 1.562 122.795 121.223 0.018 0.000 2.042 123 L HA -0.132 4.211 4.340 0.005 0.000 0.210 123 L C 2.757 179.726 176.870 0.164 0.000 1.076 123 L CA 2.130 57.004 54.840 0.056 0.000 0.749 123 L CB -0.897 41.133 42.059 -0.050 0.000 0.893 123 L HN 0.421 nan 8.230 nan 0.000 0.432 124 S N -1.608 114.192 115.700 0.166 0.000 2.406 124 S HA -0.101 4.372 4.470 0.005 0.000 0.228 124 S C 2.052 176.758 174.600 0.176 0.000 1.020 124 S CA 1.074 59.386 58.200 0.186 0.000 0.965 124 S CB -0.664 62.617 63.200 0.136 0.000 0.798 124 S HN 0.422 nan 8.310 nan 0.000 0.488 125 I N 1.322 121.949 120.570 0.096 0.000 2.162 125 I HA -0.059 4.114 4.170 0.005 0.000 0.238 125 I C 2.284 178.465 176.117 0.108 0.000 1.076 125 I CA 1.079 62.425 61.300 0.078 0.000 1.353 125 I CB -0.373 37.557 38.000 -0.117 0.000 1.063 125 I HN 0.247 nan 8.210 nan 0.000 0.408 126 L N 0.399 121.646 121.223 0.040 0.000 2.447 126 L HA -0.220 4.123 4.340 0.005 0.000 0.225 126 L C 2.276 179.246 176.870 0.167 0.000 1.148 126 L CA 0.939 55.791 54.840 0.021 0.000 0.808 126 L CB -0.288 41.748 42.059 -0.038 0.000 0.928 126 L HN 0.352 nan 8.230 nan 0.000 0.448 127 L N -2.061 119.289 121.223 0.212 0.000 2.298 127 L HA -0.114 4.229 4.340 0.005 0.000 0.209 127 L C 2.252 179.300 176.870 0.298 0.000 1.084 127 L CA 0.519 55.494 54.840 0.224 0.000 0.816 127 L CB -0.306 41.854 42.059 0.170 0.000 0.967 127 L HN 0.510 nan 8.230 nan 0.000 0.460 128 W N -0.074 121.339 121.300 0.188 0.000 2.425 128 W HA -0.245 4.418 4.660 0.006 0.000 0.277 128 W C 2.123 178.839 176.519 0.328 0.000 1.231 128 W CA 1.013 58.497 57.345 0.233 0.000 1.248 128 W CB -0.254 29.373 29.460 0.279 0.000 1.117 128 W HN 0.305 nan 8.180 nan 0.000 0.568 129 W N 1.146 122.643 121.300 0.330 0.000 2.329 129 W HA -0.289 4.375 4.660 0.005 0.000 0.324 129 W C 2.326 178.896 176.519 0.085 0.000 1.222 129 W CA 3.356 60.805 57.345 0.174 0.000 1.270 129 W CB -0.952 28.429 29.460 -0.131 0.000 1.167 129 W HN -0.318 nan 8.180 nan 0.000 0.467 130 V N 2.069 122.212 119.914 0.381 0.000 2.278 130 V HA -0.413 3.710 4.120 0.005 0.000 0.251 130 V C 2.683 178.720 176.094 -0.096 0.000 1.062 130 V CA 2.502 64.868 62.300 0.110 0.000 1.038 130 V CB -1.262 30.698 31.823 0.228 0.000 0.646 130 V HN 0.348 nan 8.190 nan 0.000 0.447 131 R N 0.651 121.094 120.500 -0.093 0.000 2.097 131 R HA -0.253 4.090 4.340 0.005 0.000 0.236 131 R C 2.428 178.546 176.300 -0.304 0.000 1.135 131 R CA 2.680 58.634 56.100 -0.244 0.000 0.934 131 R CB -0.908 29.095 30.300 -0.495 0.000 0.846 131 R HN 0.682 nan 8.270 nan 0.000 0.431 132 T N -2.226 112.124 114.554 -0.339 0.000 3.025 132 T HA -0.190 4.163 4.350 0.005 0.000 0.270 132 T C 1.653 176.142 174.700 -0.352 0.000 1.126 132 T CA 1.228 63.143 62.100 -0.308 0.000 1.105 132 T CB -0.387 68.371 68.868 -0.183 0.000 0.884 132 T HN 0.558 nan 8.240 nan 0.000 0.522 133 Y N 1.189 121.148 120.300 -0.569 0.000 2.347 133 Y HA 0.201 4.755 4.550 0.005 0.000 0.294 133 Y C 2.232 177.900 175.900 -0.387 0.000 1.117 133 Y CA 0.458 58.186 58.100 -0.621 0.000 1.184 133 Y CB 0.122 38.032 38.460 -0.917 0.000 1.047 133 Y HN -0.067 nan 8.280 nan 0.000 0.546 134 K N 0.744 121.106 120.400 -0.064 0.000 1.973 134 K HA -0.106 4.218 4.320 0.005 0.000 0.212 134 K C 1.893 178.357 176.600 -0.227 0.000 1.047 134 K CA 1.271 57.507 56.287 -0.086 0.000 0.937 134 K CB -0.613 31.837 32.500 -0.085 0.000 0.721 134 K HN 0.179 nan 8.250 nan 0.000 0.440 135 R N 0.638 120.977 120.500 -0.268 0.000 2.226 135 R HA -0.122 4.221 4.340 0.005 0.000 0.246 135 R C 1.883 178.024 176.300 -0.266 0.000 1.161 135 R CA 1.314 57.235 56.100 -0.299 0.000 0.997 135 R CB -0.951 29.184 30.300 -0.275 0.000 0.870 135 R HN 0.306 nan 8.270 nan 0.000 0.465 136 A N 0.803 123.446 122.820 -0.294 0.000 2.147 136 A HA -0.044 4.280 4.320 0.005 0.000 0.211 136 A C 1.886 179.301 177.584 -0.282 0.000 1.160 136 A CA 0.551 52.418 52.037 -0.282 0.000 0.781 136 A CB 0.044 18.848 19.000 -0.326 0.000 0.842 136 A HN 0.491 nan 8.150 nan 0.000 0.475 137 E N -0.472 119.545 120.200 -0.306 0.000 2.166 137 E HA 0.219 4.572 4.350 0.005 0.000 0.192 137 E C 1.846 178.344 176.600 -0.170 0.000 0.967 137 E CA 0.660 56.913 56.400 -0.245 0.000 0.840 137 E CB -0.450 29.107 29.700 -0.239 0.000 0.795 137 E HN 0.282 nan 8.360 nan 0.000 0.470 138 A N 1.482 124.193 122.820 -0.181 0.000 2.076 138 A HA -0.070 4.253 4.320 0.005 0.000 0.220 138 A C 2.006 179.508 177.584 -0.137 0.000 1.160 138 A CA 0.960 52.901 52.037 -0.161 0.000 0.653 138 A CB -0.527 18.339 19.000 -0.225 0.000 0.801 138 A HN 0.315 nan 8.150 nan 0.000 0.455 139 L N -1.824 119.314 121.223 -0.142 0.000 2.769 139 L HA 0.287 4.630 4.340 0.005 0.000 0.240 139 L C 1.689 178.502 176.870 -0.095 0.000 1.163 139 L CA 0.373 55.148 54.840 -0.109 0.000 0.962 139 L CB 0.053 42.046 42.059 -0.110 0.000 1.258 139 L HN 0.508 nan 8.230 nan 0.000 0.513 140 G N 0.265 109.003 108.800 -0.102 0.000 2.257 140 G HA2 -0.372 3.591 3.960 0.005 0.000 0.267 140 G HA3 -0.372 3.591 3.960 0.005 0.000 0.267 140 G C 0.577 175.423 174.900 -0.090 0.000 0.984 140 G CA 0.647 45.696 45.100 -0.085 0.000 0.626 140 G HN 0.281 nan 8.290 nan 0.000 0.540 141 M N 0.635 120.172 119.600 -0.106 0.000 1.876 141 M HA 0.411 4.894 4.480 0.005 0.000 0.216 141 M C 1.133 177.370 176.300 -0.106 0.000 1.334 141 M CA 0.680 55.922 55.300 -0.097 0.000 0.951 141 M CB 0.134 32.670 32.600 -0.107 0.000 1.271 141 M HN 0.181 nan 8.290 nan 0.000 0.414 142 S N -0.360 115.306 115.700 -0.057 0.000 2.747 142 S HA 0.256 4.729 4.470 0.005 0.000 0.300 142 S C -0.015 174.525 174.600 -0.099 0.000 1.121 142 S CA -0.897 57.281 58.200 -0.037 0.000 0.995 142 S CB 1.221 64.495 63.200 0.123 0.000 1.113 142 S HN 0.484 nan 8.310 nan 0.000 0.547 143 Q N 1.023 120.720 119.800 -0.172 0.000 2.297 143 Q HA 0.141 4.484 4.340 0.005 0.000 0.265 143 Q C 0.695 176.618 176.000 -0.129 0.000 0.904 143 Q CA 0.097 55.712 55.803 -0.313 0.000 0.969 143 Q CB -0.445 27.981 28.738 -0.520 0.000 1.115 143 Q HN 0.635 nan 8.270 nan 0.000 0.433 144 H N -0.483 118.577 119.070 -0.017 0.000 2.423 144 H HA -0.082 4.477 4.556 0.005 0.000 0.297 144 H C 1.696 177.209 175.328 0.310 0.000 1.075 144 H CA 0.799 56.906 56.048 0.099 0.000 1.342 144 H CB 0.467 30.168 29.762 -0.101 0.000 1.395 144 H HN 0.202 nan 8.280 nan 0.000 0.530 145 L N 1.116 122.471 121.223 0.220 0.000 1.993 145 L HA -0.151 4.193 4.340 0.005 0.000 0.206 145 L C 2.629 179.590 176.870 0.152 0.000 1.074 145 L CA 1.749 56.692 54.840 0.172 0.000 0.746 145 L CB -0.705 41.373 42.059 0.032 0.000 0.896 145 L HN 0.160 nan 8.230 nan 0.000 0.435 146 S N -1.710 113.937 115.700 -0.088 0.000 2.440 146 S HA -0.279 4.194 4.470 0.005 0.000 0.240 146 S C 1.748 176.428 174.600 0.133 0.000 1.014 146 S CA 1.662 59.727 58.200 -0.226 0.000 0.980 146 S CB -1.307 61.394 63.200 -0.833 0.000 0.775 146 S HN 0.646 nan 8.310 nan 0.000 0.499 147 W N 1.112 122.620 121.300 0.346 0.000 2.737 147 W HA 0.430 5.093 4.660 0.005 0.000 0.262 147 W C 2.688 179.405 176.519 0.329 0.000 1.282 147 W CA -0.092 57.481 57.345 0.380 0.000 1.386 147 W CB -0.025 29.620 29.460 0.308 0.000 1.099 147 W HN 0.398 nan 8.180 nan 0.000 0.621 148 A N -0.047 123.064 122.820 0.486 0.000 1.878 148 A HA -0.127 4.196 4.320 0.005 0.000 0.213 148 A C 1.697 179.434 177.584 0.256 0.000 1.192 148 A CA 0.755 52.842 52.037 0.084 0.000 0.619 148 A CB -1.113 17.825 19.000 -0.104 0.000 0.837 148 A HN 0.257 nan 8.150 nan 0.000 0.446 149 F N 1.676 121.736 119.950 0.184 0.000 2.095 149 F HA -0.169 4.361 4.527 0.005 0.000 0.298 149 F C 2.524 178.517 175.800 0.320 0.000 1.104 149 F CA 0.877 59.018 58.000 0.234 0.000 1.232 149 F CB -1.024 38.145 39.000 0.281 0.000 0.987 149 F HN 0.264 nan 8.300 nan 0.000 0.475 150 A N -0.053 123.093 122.820 0.542 0.000 2.076 150 A HA -0.040 4.284 4.320 0.005 0.000 0.220 150 A C 2.439 180.200 177.584 0.295 0.000 1.160 150 A CA 1.824 54.076 52.037 0.360 0.000 0.653 150 A CB -1.301 18.060 19.000 0.602 0.000 0.801 150 A HN 0.462 nan 8.150 nan 0.000 0.455 151 A N -0.430 122.561 122.820 0.286 0.000 1.898 151 A HA 0.318 4.642 4.320 0.005 0.000 0.214 151 A C 2.447 180.213 177.584 0.304 0.000 1.183 151 A CA 1.566 53.724 52.037 0.203 0.000 0.622 151 A CB -0.832 18.184 19.000 0.027 0.000 0.824 151 A HN 0.972 nan 8.150 nan 0.000 0.444 152 A N 0.089 123.099 122.820 0.317 0.000 1.968 152 A HA 0.008 4.331 4.320 0.005 0.000 0.217 152 A C 2.060 179.864 177.584 0.366 0.000 1.169 152 A CA 1.293 53.547 52.037 0.362 0.000 0.638 152 A CB -0.571 18.651 19.000 0.369 0.000 0.812 152 A HN 0.491 nan 8.150 nan 0.000 0.446 153 I N -1.549 119.187 120.570 0.277 0.000 2.179 153 I HA -0.241 3.932 4.170 0.005 0.000 0.242 153 I C 2.378 178.678 176.117 0.305 0.000 1.088 153 I CA 1.737 63.157 61.300 0.201 0.000 1.357 153 I CB -0.566 37.423 38.000 -0.019 0.000 1.051 153 I HN 0.458 nan 8.210 nan 0.000 0.409 154 F N 1.815 121.869 119.950 0.174 0.000 2.115 154 F HA -0.354 4.176 4.527 0.006 0.000 0.300 154 F C 2.256 178.208 175.800 0.252 0.000 1.092 154 F CA 1.755 59.861 58.000 0.176 0.000 1.245 154 F CB -0.501 38.586 39.000 0.145 0.000 0.995 154 F HN 0.024 nan 8.300 nan 0.000 0.481 155 F N 0.211 120.213 119.950 0.086 0.000 2.113 155 F HA -0.151 4.379 4.527 0.005 0.000 0.297 155 F C 2.310 178.105 175.800 -0.009 0.000 1.103 155 F CA 1.632 59.609 58.000 -0.038 0.000 1.248 155 F CB -1.593 37.487 39.000 0.133 0.000 0.999 155 F HN 0.221 nan 8.300 nan 0.000 0.475 156 Y N 0.826 121.031 120.300 -0.157 0.000 2.053 156 Y HA -0.260 4.293 4.550 0.005 0.000 0.277 156 Y C 2.252 178.050 175.900 -0.170 0.000 1.159 156 Y CA 2.298 60.254 58.100 -0.240 0.000 1.125 156 Y CB -0.900 37.515 38.460 -0.076 0.000 0.969 156 Y HN 0.110 nan 8.280 nan 0.000 0.492 157 L N -0.703 120.451 121.223 -0.115 0.000 2.081 157 L HA -0.257 4.086 4.340 0.005 0.000 0.212 157 L C 2.395 179.179 176.870 -0.143 0.000 1.080 157 L CA 1.384 56.134 54.840 -0.150 0.000 0.754 157 L CB -0.724 41.363 42.059 0.046 0.000 0.893 157 L HN 0.234 nan 8.230 nan 0.000 0.433 158 V N -0.102 119.664 119.914 -0.246 0.000 2.427 158 V HA -0.269 3.854 4.120 0.005 0.000 0.248 158 V C 2.346 178.350 176.094 -0.150 0.000 1.051 158 V CA 1.402 63.561 62.300 -0.235 0.000 1.048 158 V CB -0.220 31.382 31.823 -0.369 0.000 0.666 158 V HN 0.318 nan 8.190 nan 0.000 0.456 159 L N 0.254 121.327 121.223 -0.249 0.000 1.976 159 L HA -0.065 4.278 4.340 0.005 0.000 0.209 159 L C 2.422 179.204 176.870 -0.146 0.000 1.071 159 L CA 2.054 56.752 54.840 -0.237 0.000 0.746 159 L CB -0.908 40.873 42.059 -0.464 0.000 0.890 159 L HN 0.453 nan 8.230 nan 0.000 0.432 160 G N -2.754 105.931 108.800 -0.191 0.000 2.939 160 G HA2 -0.076 3.888 3.960 0.005 0.000 0.210 160 G HA3 -0.076 3.888 3.960 0.005 0.000 0.210 160 G C 1.042 176.129 174.900 0.312 0.000 1.160 160 G CA -0.019 45.105 45.100 0.041 0.000 0.770 160 G HN 0.302 nan 8.290 nan 0.000 0.543 161 F N -0.694 119.256 119.950 0.001 0.000 2.496 161 F HA 0.368 4.898 4.527 0.005 0.000 0.274 161 F C 2.093 177.938 175.800 0.075 0.000 0.924 161 F CA -0.105 57.972 58.000 0.127 0.000 1.147 161 F CB 0.362 39.406 39.000 0.074 0.000 0.969 161 F HN -0.030 nan 8.300 nan 0.000 0.749 162 I N 0.687 121.250 120.570 -0.012 0.000 2.163 162 I HA -0.217 3.956 4.170 0.005 0.000 0.240 162 I C 2.493 178.526 176.117 -0.141 0.000 1.081 162 I CA 1.358 62.583 61.300 -0.125 0.000 1.353 162 I CB -0.419 37.553 38.000 -0.046 0.000 1.054 162 I HN 0.072 nan 8.210 nan 0.000 0.407 163 R N 0.712 121.168 120.500 -0.073 0.000 2.081 163 R HA -0.147 4.197 4.340 0.005 0.000 0.235 163 R C -0.465 175.791 176.300 -0.073 0.000 1.131 163 R CA 1.700 57.775 56.100 -0.042 0.000 0.960 163 R CB -1.050 29.271 30.300 0.035 0.000 0.856 163 R HN 0.217 nan 8.270 nan 0.000 0.436 164 P HA -0.148 nan 4.420 nan 0.000 0.214 164 P C 1.387 178.492 177.300 -0.325 0.000 1.163 164 P CA 1.195 64.216 63.100 -0.132 0.000 0.883 164 P CB 0.004 31.692 31.700 -0.021 0.000 0.788 165 V N -0.777 118.862 119.914 -0.459 0.000 2.255 165 V HA -0.308 3.815 4.120 0.005 0.000 0.247 165 V C 2.418 178.315 176.094 -0.328 0.000 1.051 165 V CA 2.155 64.133 62.300 -0.536 0.000 1.018 165 V CB -1.264 30.196 31.823 -0.605 0.000 0.641 165 V HN 0.098 nan 8.190 nan 0.000 0.445 166 M N -1.134 118.328 119.600 -0.231 0.000 2.149 166 M HA -0.203 4.280 4.480 0.005 0.000 0.261 166 M C 2.097 178.312 176.300 -0.142 0.000 1.064 166 M CA 1.939 57.147 55.300 -0.153 0.000 1.102 166 M CB -0.421 32.117 32.600 -0.102 0.000 1.369 166 M HN 0.272 nan 8.290 nan 0.000 0.408 167 M N -0.283 119.230 119.600 -0.144 0.000 2.659 167 M HA 0.130 4.613 4.480 0.005 0.000 0.243 167 M C 0.937 177.146 176.300 -0.152 0.000 1.111 167 M CA 0.506 55.736 55.300 -0.116 0.000 1.070 167 M CB -0.341 32.215 32.600 -0.072 0.000 1.525 167 M HN 0.555 nan 8.290 nan 0.000 0.517 168 G N 2.131 110.793 108.800 -0.230 0.000 2.295 168 G HA2 -0.235 3.728 3.960 0.005 0.000 0.287 168 G HA3 -0.235 3.728 3.960 0.005 0.000 0.287 168 G C 0.003 174.733 174.900 -0.284 0.000 1.055 168 G CA 0.607 45.543 45.100 -0.274 0.000 0.922 168 G HN 0.525 nan 8.290 nan 0.000 0.503 169 S N -1.484 114.013 115.700 -0.339 0.000 2.461 169 S HA 0.348 4.822 4.470 0.005 0.000 0.245 169 S C 0.752 175.251 174.600 -0.168 0.000 1.039 169 S CA 0.166 58.227 58.200 -0.232 0.000 1.077 169 S CB -0.057 63.085 63.200 -0.096 0.000 1.171 169 S HN 0.444 nan 8.310 nan 0.000 0.433 170 W N 3.214 124.471 121.300 -0.072 0.000 2.387 170 W HA -0.065 4.598 4.660 0.005 0.000 0.272 170 W C 2.329 178.699 176.519 -0.249 0.000 1.224 170 W CA 0.651 57.899 57.345 -0.161 0.000 1.210 170 W CB -0.063 29.299 29.460 -0.163 0.000 1.125 170 W HN 0.832 nan 8.180 nan 0.000 0.572 171 A N 0.665 123.525 122.820 0.066 0.000 2.216 171 A HA -0.136 4.188 4.320 0.005 0.000 0.214 171 A C 1.809 179.413 177.584 0.033 0.000 1.160 171 A CA 1.029 53.068 52.037 0.003 0.000 0.725 171 A CB -0.440 18.585 19.000 0.041 0.000 0.784 171 A HN 0.336 nan 8.150 nan 0.000 0.472 172 K N -0.165 120.272 120.400 0.062 0.000 2.426 172 K HA 0.297 4.620 4.320 0.005 0.000 0.193 172 K C 0.877 177.624 176.600 0.244 0.000 1.028 172 K CA 0.416 56.810 56.287 0.177 0.000 1.047 172 K CB -0.021 32.566 32.500 0.145 0.000 0.821 172 K HN 0.438 nan 8.250 nan 0.000 0.513 173 A N 1.438 124.275 122.820 0.029 0.000 2.296 173 A HA 0.325 4.648 4.320 0.005 0.000 0.264 173 A C 0.282 177.721 177.584 -0.242 0.000 1.097 173 A CA -0.487 51.500 52.037 -0.083 0.000 0.811 173 A CB 0.449 19.296 19.000 -0.255 0.000 1.072 173 A HN -0.023 nan 8.150 nan 0.000 0.495 174 V N 2.066 121.730 119.914 -0.418 0.000 2.546 174 V HA 0.348 4.471 4.120 0.005 0.000 0.284 174 V C -2.005 173.874 176.094 -0.359 0.000 1.050 174 V CA -1.242 60.590 62.300 -0.781 0.000 0.981 174 V CB 0.957 32.202 31.823 -0.964 0.000 0.990 174 V HN 0.836 nan 8.190 nan 0.000 0.474 175 P HA 0.314 nan 4.420 nan 0.000 0.282 175 P C -1.011 176.230 177.300 -0.097 0.000 1.249 175 P CA -0.478 62.606 63.100 -0.027 0.000 0.806 175 P CB 0.692 32.421 31.700 0.047 0.000 0.984 176 F N 1.926 121.987 119.950 0.186 0.000 2.464 176 F HA 0.546 5.076 4.527 0.005 0.000 0.353 176 F C 1.406 177.202 175.800 -0.006 0.000 1.191 176 F CA 0.724 58.737 58.000 0.022 0.000 1.147 176 F CB 0.098 39.067 39.000 -0.052 0.000 1.294 176 F HN 0.425 nan 8.300 nan 0.000 0.583 177 G N 2.468 111.325 108.800 0.095 0.000 2.579 177 G HA2 0.396 4.359 3.960 0.005 0.000 0.292 177 G HA3 0.396 4.359 3.960 0.005 0.000 0.292 177 G C 0.034 174.909 174.900 -0.041 0.000 1.484 177 G CA -0.740 44.364 45.100 0.007 0.000 0.813 177 G HN 0.398 nan 8.290 nan 0.000 0.515 178 I N 0.155 120.641 120.570 -0.140 0.000 2.130 178 I HA 0.015 4.188 4.170 0.005 0.000 0.232 178 I C 2.238 178.533 176.117 0.296 0.000 1.064 178 I CA 0.979 62.250 61.300 -0.049 0.000 1.338 178 I CB -0.180 37.661 38.000 -0.264 0.000 1.084 178 I HN 0.447 nan 8.210 nan 0.000 0.404 179 F N 0.590 120.480 119.950 -0.100 0.000 2.186 179 F HA -0.026 4.504 4.527 0.005 0.000 0.299 179 F C -0.317 175.500 175.800 0.029 0.000 1.090 179 F CA 0.559 58.492 58.000 -0.111 0.000 1.307 179 F CB -2.728 36.067 39.000 -0.342 0.000 1.019 179 F HN 0.060 nan 8.300 nan 0.000 0.489 180 P HA -0.186 nan 4.420 nan 0.000 0.215 180 P C 1.695 179.150 177.300 0.258 0.000 1.153 180 P CA 1.903 65.141 63.100 0.229 0.000 0.853 180 P CB -0.433 31.377 31.700 0.183 0.000 0.788 181 H N -0.647 118.486 119.070 0.106 0.000 2.546 181 H HA 0.038 4.597 4.556 0.005 0.000 0.277 181 H C 1.539 176.971 175.328 0.174 0.000 1.004 181 H CA 0.883 56.983 56.048 0.086 0.000 1.231 181 H CB -0.974 28.779 29.762 -0.014 0.000 1.382 181 H HN 0.165 nan 8.280 nan 0.000 0.580 182 L N 0.228 121.414 121.223 -0.063 0.000 2.168 182 L HA -0.056 4.288 4.340 0.005 0.000 0.203 182 L C 2.064 178.940 176.870 0.010 0.000 1.078 182 L CA 0.892 55.641 54.840 -0.151 0.000 0.780 182 L CB -0.152 41.847 42.059 -0.100 0.000 0.939 182 L HN 0.103 nan 8.230 nan 0.000 0.451 183 D N -0.476 119.975 120.400 0.086 0.000 2.144 183 D HA -0.250 4.394 4.640 0.005 0.000 0.199 183 D C 1.705 178.099 176.300 0.157 0.000 0.984 183 D CA 1.107 55.167 54.000 0.100 0.000 0.834 183 D CB -0.265 40.612 40.800 0.128 0.000 0.955 183 D HN 0.400 nan 8.370 nan 0.000 0.465 184 W N 1.719 123.035 121.300 0.027 0.000 2.363 184 W HA -0.197 4.466 4.660 0.005 0.000 0.296 184 W C 2.062 178.628 176.519 0.078 0.000 1.212 184 W CA 1.911 59.295 57.345 0.064 0.000 1.260 184 W CB -0.272 29.229 29.460 0.068 0.000 1.131 184 W HN -0.165 nan 8.180 nan 0.000 0.530 185 T N 0.608 115.356 114.554 0.324 0.000 2.708 185 T HA -0.210 4.143 4.350 0.005 0.000 0.266 185 T C 1.951 176.622 174.700 -0.048 0.000 1.037 185 T CA 2.066 64.240 62.100 0.123 0.000 1.146 185 T CB -0.918 68.015 68.868 0.108 0.000 0.865 185 T HN 0.259 nan 8.240 nan 0.000 0.435 186 A N 1.444 124.248 122.820 -0.027 0.000 1.873 186 A HA 0.254 4.577 4.320 0.005 0.000 0.215 186 A C 2.669 180.210 177.584 -0.071 0.000 1.186 186 A CA 1.699 53.708 52.037 -0.048 0.000 0.616 186 A CB -1.171 17.809 19.000 -0.032 0.000 0.823 186 A HN 0.490 nan 8.150 nan 0.000 0.442 187 A N -1.273 121.495 122.820 -0.088 0.000 1.940 187 A HA -0.105 4.218 4.320 0.005 0.000 0.219 187 A C 2.064 179.528 177.584 -0.201 0.000 1.176 187 A CA 1.585 53.543 52.037 -0.132 0.000 0.631 187 A CB -0.770 18.158 19.000 -0.119 0.000 0.814 187 A HN 0.630 nan 8.150 nan 0.000 0.446 188 F N 0.652 120.326 119.950 -0.460 0.000 2.126 188 F HA -0.201 4.330 4.527 0.005 0.000 0.299 188 F C 2.827 178.529 175.800 -0.164 0.000 1.096 188 F CA 1.954 59.681 58.000 -0.455 0.000 1.255 188 F CB -0.124 38.353 39.000 -0.871 0.000 0.997 188 F HN 0.278 nan 8.300 nan 0.000 0.479 189 S N 0.202 115.959 115.700 0.095 0.000 2.368 189 S HA -0.167 4.306 4.470 0.005 0.000 0.224 189 S C 2.079 176.679 174.600 -0.001 0.000 1.029 189 S CA 1.527 59.767 58.200 0.066 0.000 0.988 189 S CB -0.573 62.590 63.200 -0.063 0.000 0.838 189 S HN 0.430 nan 8.310 nan 0.000 0.462 190 I N 1.257 121.785 120.570 -0.070 0.000 2.142 190 I HA -0.158 4.015 4.170 0.005 0.000 0.240 190 I C 2.773 178.790 176.117 -0.168 0.000 1.078 190 I CA 1.566 62.811 61.300 -0.091 0.000 1.343 190 I CB -0.327 37.617 38.000 -0.092 0.000 1.046 190 I HN 0.278 nan 8.210 nan 0.000 0.405 191 R N 0.965 121.279 120.500 -0.310 0.000 2.117 191 R HA -0.213 4.130 4.340 0.005 0.000 0.243 191 R C 1.058 176.947 176.300 -0.685 0.000 1.143 191 R CA 1.871 57.634 56.100 -0.563 0.000 0.968 191 R CB -0.663 29.127 30.300 -0.851 0.000 0.863 191 R HN 0.384 nan 8.270 nan 0.000 0.444 192 Y N -0.356 119.827 120.300 -0.195 0.000 2.746 192 Y HA 0.361 4.915 4.550 0.006 0.000 0.312 192 Y C 0.983 176.915 175.900 0.054 0.000 1.117 192 Y CA -0.251 57.784 58.100 -0.108 0.000 1.324 192 Y CB 0.363 38.761 38.460 -0.104 0.000 1.173 192 Y HN 0.311 nan 8.280 nan 0.000 0.529 193 G N 1.553 110.417 108.800 0.107 0.000 2.295 193 G HA2 -0.353 3.610 3.960 0.005 0.000 0.287 193 G HA3 -0.353 3.610 3.960 0.005 0.000 0.287 193 G C -0.171 174.896 174.900 0.278 0.000 1.055 193 G CA 0.317 45.515 45.100 0.165 0.000 0.922 193 G HN 0.605 nan 8.290 nan 0.000 0.503 194 N N -2.490 116.343 118.700 0.221 0.000 2.552 194 N HA -0.144 4.599 4.740 0.005 0.000 0.276 194 N C 0.767 176.434 175.510 0.261 0.000 1.526 194 N CA 0.772 53.966 53.050 0.241 0.000 1.048 194 N CB -1.061 37.652 38.487 0.375 0.000 0.866 194 N HN 0.656 nan 8.380 nan 0.000 0.477 195 L N 4.292 125.507 121.223 -0.015 0.000 2.551 195 L HA 0.094 4.437 4.340 0.005 0.000 0.228 195 L C 1.547 178.202 176.870 -0.358 0.000 1.153 195 L CA 1.155 55.832 54.840 -0.272 0.000 0.851 195 L CB -0.399 41.349 42.059 -0.519 0.000 0.959 195 L HN 0.651 nan 8.230 nan 0.000 0.451 196 Y N -1.850 118.414 120.300 -0.059 0.000 2.333 196 Y HA -0.211 4.342 4.550 0.005 0.000 0.290 196 Y C 1.492 177.305 175.900 -0.145 0.000 1.144 196 Y CA 1.138 59.204 58.100 -0.056 0.000 1.228 196 Y CB -0.614 37.785 38.460 -0.102 0.000 0.985 196 Y HN 0.197 nan 8.280 nan 0.000 0.542 197 Y N -0.508 119.938 120.300 0.243 0.000 2.495 197 Y HA 0.078 4.631 4.550 0.005 0.000 0.293 197 Y C 0.466 176.392 175.900 0.042 0.000 1.186 197 Y CA -0.395 57.852 58.100 0.244 0.000 1.266 197 Y CB -0.444 38.260 38.460 0.406 0.000 1.101 197 Y HN 0.011 nan 8.280 nan 0.000 0.517 198 N N 2.193 120.735 118.700 -0.263 0.000 2.414 198 N HA 0.073 4.816 4.740 0.005 0.000 0.256 198 N C -1.742 173.474 175.510 -0.491 0.000 1.029 198 N CA -1.842 50.594 53.050 -1.023 0.000 0.948 198 N CB 1.152 38.760 38.487 -1.465 0.000 1.102 198 N HN -0.112 nan 8.380 nan 0.000 0.496 199 P HA -0.182 nan 4.420 nan 0.000 0.216 199 P C 0.606 177.698 177.300 -0.346 0.000 1.150 199 P CA 1.390 64.327 63.100 -0.272 0.000 0.843 199 P CB -0.007 31.561 31.700 -0.221 0.000 0.787 200 F N -1.446 118.346 119.950 -0.263 0.000 2.661 200 F HA -0.020 4.510 4.527 0.005 0.000 0.298 200 F C 2.750 178.471 175.800 -0.132 0.000 1.137 200 F CA 0.690 58.601 58.000 -0.149 0.000 1.454 200 F CB -0.920 38.011 39.000 -0.115 0.000 1.103 200 F HN 0.095 nan 8.300 nan 0.000 0.577 201 H N -0.164 118.812 119.070 -0.156 0.000 2.403 201 H HA -0.060 4.499 4.556 0.005 0.000 0.298 201 H C 2.108 177.345 175.328 -0.152 0.000 1.059 201 H CA 1.293 57.245 56.048 -0.159 0.000 1.363 201 H CB 0.110 29.739 29.762 -0.221 0.000 1.410 201 H HN 0.216 nan 8.280 nan 0.000 0.528 202 M N 0.288 119.798 119.600 -0.150 0.000 2.117 202 M HA -0.156 4.327 4.480 0.005 0.000 0.262 202 M C 2.575 178.708 176.300 -0.278 0.000 1.065 202 M CA 1.273 56.448 55.300 -0.208 0.000 1.114 202 M CB -0.180 32.330 32.600 -0.151 0.000 1.361 202 M HN 0.196 nan 8.290 nan 0.000 0.408 203 L N -0.885 120.187 121.223 -0.252 0.000 2.083 203 L HA -0.184 4.159 4.340 0.005 0.000 0.209 203 L C 2.751 179.512 176.870 -0.181 0.000 1.083 203 L CA 1.089 55.762 54.840 -0.279 0.000 0.752 203 L CB -0.554 41.413 42.059 -0.153 0.000 0.899 203 L HN 0.308 nan 8.230 nan 0.000 0.433 204 S N -0.254 115.406 115.700 -0.066 0.000 2.423 204 S HA -0.075 4.398 4.470 0.005 0.000 0.231 204 S C 1.909 176.410 174.600 -0.165 0.000 1.014 204 S CA 0.804 59.000 58.200 -0.008 0.000 0.965 204 S CB -0.128 63.016 63.200 -0.094 0.000 0.785 204 S HN 0.282 nan 8.310 nan 0.000 0.495 205 I N 1.318 121.662 120.570 -0.377 0.000 2.193 205 I HA -0.083 4.090 4.170 0.005 0.000 0.240 205 I C 2.821 178.605 176.117 -0.555 0.000 1.084 205 I CA 0.989 61.941 61.300 -0.581 0.000 1.365 205 I CB -0.620 36.956 38.000 -0.707 0.000 1.064 205 I HN 0.342 nan 8.210 nan 0.000 0.410 206 A N 0.820 123.376 122.820 -0.441 0.000 1.948 206 A HA -0.240 4.083 4.320 0.005 0.000 0.220 206 A C 2.127 179.569 177.584 -0.237 0.000 1.177 206 A CA 1.756 53.584 52.037 -0.349 0.000 0.636 206 A CB -1.130 17.579 19.000 -0.485 0.000 0.815 206 A HN 0.428 nan 8.150 nan 0.000 0.449 207 F N -1.584 118.325 119.950 -0.067 0.000 2.456 207 F HA 0.030 4.561 4.527 0.005 0.000 0.298 207 F C 1.977 177.785 175.800 0.013 0.000 1.104 207 F CA 0.620 58.618 58.000 -0.003 0.000 1.435 207 F CB 0.051 39.047 39.000 -0.006 0.000 1.078 207 F HN 0.282 nan 8.300 nan 0.000 0.546 208 L N -1.248 120.046 121.223 0.117 0.000 2.162 208 L HA -0.095 4.248 4.340 0.005 0.000 0.205 208 L C 2.018 179.033 176.870 0.243 0.000 1.086 208 L CA 1.512 56.426 54.840 0.123 0.000 0.778 208 L CB -0.729 41.346 42.059 0.027 0.000 0.928 208 L HN -0.014 nan 8.230 nan 0.000 0.446 209 Y N 0.138 120.467 120.300 0.047 0.000 2.200 209 Y HA 0.045 4.598 4.550 0.005 0.000 0.290 209 Y C 2.534 178.469 175.900 0.059 0.000 1.137 209 Y CA 0.737 58.861 58.100 0.038 0.000 1.163 209 Y CB -1.465 36.998 38.460 0.004 0.000 0.988 209 Y HN 0.244 nan 8.280 nan 0.000 0.518 210 G N -1.347 107.599 108.800 0.245 0.000 2.448 210 G HA2 -0.187 3.776 3.960 0.005 0.000 0.219 210 G HA3 -0.187 3.776 3.960 0.005 0.000 0.219 210 G C 1.865 176.876 174.900 0.184 0.000 1.127 210 G CA 1.099 46.311 45.100 0.187 0.000 0.766 210 G HN 0.359 nan 8.290 nan 0.000 0.552 211 S N 0.535 116.356 115.700 0.202 0.000 2.453 211 S HA 0.150 4.624 4.470 0.005 0.000 0.231 211 S C 2.557 177.274 174.600 0.196 0.000 1.005 211 S CA 0.857 59.163 58.200 0.178 0.000 0.949 211 S CB -0.006 63.291 63.200 0.162 0.000 0.774 211 S HN 0.563 nan 8.310 nan 0.000 0.510 212 A N 0.920 123.853 122.820 0.188 0.000 1.943 212 A HA 0.272 4.596 4.320 0.005 0.000 0.213 212 A C 1.945 179.615 177.584 0.144 0.000 1.181 212 A CA 0.320 52.458 52.037 0.169 0.000 0.653 212 A CB -0.430 18.647 19.000 0.129 0.000 0.833 212 A HN 0.442 nan 8.150 nan 0.000 0.451 213 L N -0.386 120.910 121.223 0.121 0.000 2.027 213 L HA -0.090 4.253 4.340 0.005 0.000 0.206 213 L C 2.397 179.318 176.870 0.086 0.000 1.074 213 L CA 1.350 56.242 54.840 0.087 0.000 0.745 213 L CB -0.330 41.770 42.059 0.068 0.000 0.898 213 L HN 0.397 nan 8.230 nan 0.000 0.433 214 L N -1.126 120.150 121.223 0.089 0.000 1.994 214 L HA -0.283 4.060 4.340 0.005 0.000 0.208 214 L C 2.590 179.554 176.870 0.156 0.000 1.071 214 L CA 1.371 56.243 54.840 0.054 0.000 0.745 214 L CB -0.626 41.456 42.059 0.040 0.000 0.892 214 L HN 0.234 nan 8.230 nan 0.000 0.431 215 F N 0.681 120.674 119.950 0.072 0.000 2.171 215 F HA -0.193 4.337 4.527 0.006 0.000 0.300 215 F C 2.452 178.305 175.800 0.089 0.000 1.090 215 F CA 0.938 58.998 58.000 0.100 0.000 1.293 215 F CB -0.683 38.372 39.000 0.092 0.000 1.013 215 F HN 0.027 nan 8.300 nan 0.000 0.486 216 A N -0.318 122.674 122.820 0.287 0.000 1.898 216 A HA -0.199 4.125 4.320 0.005 0.000 0.216 216 A C 2.352 180.040 177.584 0.173 0.000 1.181 216 A CA 1.673 53.803 52.037 0.155 0.000 0.620 216 A CB -0.644 18.418 19.000 0.104 0.000 0.819 216 A HN 0.389 nan 8.150 nan 0.000 0.442 217 M N -1.944 117.763 119.600 0.177 0.000 2.059 217 M HA -0.147 4.337 4.480 0.005 0.000 0.259 217 M C 2.310 178.740 176.300 0.216 0.000 1.072 217 M CA 2.145 57.557 55.300 0.187 0.000 1.117 217 M CB -0.532 32.035 32.600 -0.056 0.000 1.320 217 M HN 0.712 nan 8.290 nan 0.000 0.408 218 H N -0.184 118.933 119.070 0.078 0.000 2.321 218 H HA -0.074 4.486 4.556 0.005 0.000 0.300 218 H C 1.910 177.332 175.328 0.158 0.000 1.087 218 H CA 2.256 58.345 56.048 0.069 0.000 1.319 218 H CB -0.565 29.184 29.762 -0.022 0.000 1.379 218 H HN 0.345 nan 8.280 nan 0.000 0.501 219 G N -0.189 108.741 108.800 0.216 0.000 2.421 219 G HA2 -0.239 3.725 3.960 0.005 0.000 0.216 219 G HA3 -0.239 3.725 3.960 0.005 0.000 0.216 219 G C 1.910 176.790 174.900 -0.033 0.000 1.171 219 G CA 0.923 46.072 45.100 0.081 0.000 0.775 219 G HN 0.618 nan 8.290 nan 0.000 0.543 220 A N 0.015 122.838 122.820 0.004 0.000 1.930 220 A HA 0.027 4.350 4.320 0.005 0.000 0.217 220 A C 2.500 180.030 177.584 -0.091 0.000 1.175 220 A CA 2.371 54.380 52.037 -0.047 0.000 0.627 220 A CB -0.888 18.104 19.000 -0.014 0.000 0.815 220 A HN 0.297 nan 8.150 nan 0.000 0.443 221 T N 0.523 115.058 114.554 -0.031 0.000 2.614 221 T HA -0.114 4.239 4.350 0.005 0.000 0.263 221 T C 1.768 176.407 174.700 -0.102 0.000 1.055 221 T CA 1.560 63.630 62.100 -0.050 0.000 1.162 221 T CB -0.315 68.665 68.868 0.187 0.000 0.863 221 T HN 0.281 nan 8.240 nan 0.000 0.414 222 I N 1.205 121.684 120.570 -0.153 0.000 2.423 222 I HA -0.091 4.082 4.170 0.005 0.000 0.254 222 I C 2.207 178.261 176.117 -0.105 0.000 1.151 222 I CA 1.121 62.332 61.300 -0.148 0.000 1.421 222 I CB -1.233 36.613 38.000 -0.257 0.000 1.079 222 I HN 0.296 nan 8.210 nan 0.000 0.431 223 L N 0.292 121.441 121.223 -0.123 0.000 2.131 223 L HA -0.115 4.229 4.340 0.005 0.000 0.206 223 L C 2.558 179.348 176.870 -0.134 0.000 1.087 223 L CA 1.432 56.191 54.840 -0.135 0.000 0.767 223 L CB -0.487 41.478 42.059 -0.156 0.000 0.917 223 L HN 0.330 nan 8.230 nan 0.000 0.441 224 S N -1.420 114.198 115.700 -0.136 0.000 2.547 224 S HA -0.075 4.398 4.470 0.005 0.000 0.235 224 S C 1.275 175.851 174.600 -0.040 0.000 0.980 224 S CA 0.448 58.567 58.200 -0.134 0.000 0.941 224 S CB 0.127 63.192 63.200 -0.225 0.000 0.763 224 S HN 0.194 nan 8.310 nan 0.000 0.532 225 V N 0.879 120.795 119.914 0.003 0.000 3.159 225 V HA 0.335 4.459 4.120 0.005 0.000 0.333 225 V C 1.680 177.870 176.094 0.160 0.000 1.424 225 V CA 0.371 62.775 62.300 0.172 0.000 1.125 225 V CB 0.127 31.991 31.823 0.069 0.000 1.075 225 V HN 0.527 nan 8.190 nan 0.000 0.482 226 S N 1.186 116.894 115.700 0.015 0.000 2.406 226 S HA -0.120 4.353 4.470 0.005 0.000 0.228 226 S C 2.151 176.712 174.600 -0.065 0.000 1.020 226 S CA 1.595 59.778 58.200 -0.030 0.000 0.965 226 S CB -0.060 63.080 63.200 -0.100 0.000 0.798 226 S HN 0.803 nan 8.310 nan 0.000 0.488 227 R N -0.132 120.267 120.500 -0.167 0.000 2.139 227 R HA -0.113 4.230 4.340 0.005 0.000 0.243 227 R C 0.913 176.945 176.300 -0.446 0.000 1.145 227 R CA 1.629 57.514 56.100 -0.358 0.000 0.976 227 R CB -0.877 29.081 30.300 -0.570 0.000 0.866 227 R HN 0.446 nan 8.270 nan 0.000 0.449 228 F N 0.942 120.877 119.950 -0.024 0.000 2.664 228 F HA 0.376 4.906 4.527 0.005 0.000 0.301 228 F C 1.224 177.019 175.800 -0.008 0.000 1.126 228 F CA 0.153 58.145 58.000 -0.014 0.000 1.373 228 F CB 0.485 39.474 39.000 -0.018 0.000 1.042 228 F HN 0.265 nan 8.300 nan 0.000 0.535 229 G N 0.819 109.671 108.800 0.087 0.000 2.272 229 G HA2 -0.259 3.704 3.960 0.005 0.000 0.280 229 G HA3 -0.259 3.704 3.960 0.005 0.000 0.280 229 G C 1.306 176.254 174.900 0.080 0.000 1.067 229 G CA 0.180 45.318 45.100 0.064 0.000 0.902 229 G HN 0.671 nan 8.290 nan 0.000 0.500 230 G N 0.428 109.282 108.800 0.090 0.000 2.534 230 G HA2 0.010 3.974 3.960 0.005 0.000 0.217 230 G HA3 0.010 3.974 3.960 0.005 0.000 0.217 230 G C 1.364 176.295 174.900 0.052 0.000 1.128 230 G CA 1.323 46.467 45.100 0.074 0.000 0.784 230 G HN 0.724 nan 8.290 nan 0.000 0.542 231 D N 0.856 121.277 120.400 0.035 0.000 2.269 231 D HA -0.097 4.546 4.640 0.005 0.000 0.208 231 D C 1.365 177.692 176.300 0.044 0.000 0.963 231 D CA 0.136 54.156 54.000 0.034 0.000 0.864 231 D CB -0.306 40.502 40.800 0.014 0.000 0.936 231 D HN 0.217 nan 8.370 nan 0.000 0.505 232 R N 1.415 121.940 120.500 0.041 0.000 4.980 232 R HA 0.062 4.405 4.340 0.005 0.000 0.190 232 R C 0.828 177.154 176.300 0.044 0.000 2.095 232 R CA -0.039 56.082 56.100 0.035 0.000 1.717 232 R CB -0.313 30.009 30.300 0.035 0.000 1.337 232 R HN 0.368 nan 8.270 nan 0.000 0.820 233 E N 0.383 120.618 120.200 0.058 0.000 2.284 233 E HA -0.242 4.111 4.350 0.005 0.000 0.200 233 E C 1.290 177.910 176.600 0.033 0.000 1.008 233 E CA 1.245 57.692 56.400 0.079 0.000 0.829 233 E CB -0.154 29.623 29.700 0.130 0.000 0.744 233 E HN 0.423 nan 8.360 nan 0.000 0.491 234 I N 1.407 121.980 120.570 0.004 0.000 2.202 234 I HA -0.247 3.926 4.170 0.005 0.000 0.242 234 I C 2.053 178.157 176.117 -0.022 0.000 1.091 234 I CA 1.756 63.043 61.300 -0.022 0.000 1.368 234 I CB -0.472 37.510 38.000 -0.030 0.000 1.058 234 I HN 0.093 nan 8.210 nan 0.000 0.410 235 D N -0.614 119.791 120.400 0.008 0.000 2.333 235 D HA -0.120 4.523 4.640 0.005 0.000 0.208 235 D C 1.850 178.167 176.300 0.028 0.000 0.984 235 D CA 0.397 54.412 54.000 0.024 0.000 0.873 235 D CB -0.430 40.436 40.800 0.109 0.000 0.935 235 D HN 0.299 nan 8.370 nan 0.000 0.521 236 Q N -0.083 119.740 119.800 0.038 0.000 2.378 236 Q HA 0.085 4.429 4.340 0.005 0.000 0.205 236 Q C 2.005 178.018 176.000 0.023 0.000 0.954 236 Q CA 0.502 56.334 55.803 0.048 0.000 0.901 236 Q CB 0.295 29.069 28.738 0.060 0.000 0.981 236 Q HN 0.486 nan 8.270 nan 0.000 0.483 237 I N 0.506 121.074 120.570 -0.003 0.000 2.584 237 I HA -0.167 4.007 4.170 0.005 0.000 0.255 237 I C 2.334 178.405 176.117 -0.076 0.000 1.145 237 I CA 1.335 62.625 61.300 -0.016 0.000 1.462 237 I CB 0.052 38.045 38.000 -0.011 0.000 1.102 237 I HN 0.210 nan 8.210 nan 0.000 0.433 238 T N -2.917 111.537 114.554 -0.167 0.000 2.939 238 T HA -0.009 4.344 4.350 0.005 0.000 0.254 238 T C 0.616 175.054 174.700 -0.437 0.000 1.041 238 T CA 0.636 62.521 62.100 -0.359 0.000 1.142 238 T CB -0.331 68.189 68.868 -0.580 0.000 0.874 238 T HN 0.311 nan 8.240 nan 0.000 0.452 239 H N 1.139 120.217 119.070 0.014 0.000 2.348 239 H HA 0.464 5.023 4.556 0.005 0.000 0.232 239 H C -0.215 175.123 175.328 0.015 0.000 1.419 239 H CA -0.953 55.103 56.048 0.013 0.000 1.416 239 H CB 0.409 30.178 29.762 0.012 0.000 1.510 239 H HN 0.128 nan 8.280 nan 0.000 0.507 240 R N 1.776 122.330 120.500 0.090 0.000 2.474 240 R HA -0.037 4.307 4.340 0.005 0.000 0.290 240 R C 0.033 176.367 176.300 0.057 0.000 0.918 240 R CA 0.566 56.701 56.100 0.058 0.000 1.130 240 R CB 0.156 30.479 30.300 0.039 0.000 0.881 240 R HN 0.742 nan 8.270 nan 0.000 0.416 241 G N 0.862 109.687 108.800 0.041 0.000 2.735 241 G HA2 0.104 4.068 3.960 0.005 0.000 0.301 241 G HA3 0.104 4.068 3.960 0.005 0.000 0.301 241 G C 0.382 175.269 174.900 -0.022 0.000 1.279 241 G CA -0.311 44.806 45.100 0.029 0.000 1.019 241 G HN 0.559 nan 8.290 nan 0.000 0.497 242 T N -0.607 113.917 114.554 -0.050 0.000 3.098 242 T HA 0.051 4.405 4.350 0.005 0.000 0.266 242 T C 2.248 176.765 174.700 -0.305 0.000 1.145 242 T CA 2.061 64.058 62.100 -0.171 0.000 1.092 242 T CB -0.438 68.314 68.868 -0.194 0.000 0.908 242 T HN 0.613 nan 8.240 nan 0.000 0.526 243 A N 0.728 123.456 122.820 -0.154 0.000 1.855 243 A HA 0.442 4.765 4.320 0.005 0.000 0.213 243 A C 2.665 180.196 177.584 -0.088 0.000 1.195 243 A CA 1.305 53.274 52.037 -0.113 0.000 0.610 243 A CB -1.185 17.853 19.000 0.065 0.000 0.837 243 A HN 0.581 nan 8.150 nan 0.000 0.444 244 A N -0.250 122.548 122.820 -0.037 0.000 2.067 244 A HA -0.094 4.230 4.320 0.005 0.000 0.219 244 A C 1.858 179.412 177.584 -0.050 0.000 1.158 244 A CA 1.520 53.550 52.037 -0.012 0.000 0.661 244 A CB -0.376 18.634 19.000 0.017 0.000 0.801 244 A HN 0.655 nan 8.150 nan 0.000 0.452 245 E N -0.758 119.382 120.200 -0.100 0.000 2.042 245 E HA -0.030 4.323 4.350 0.005 0.000 0.189 245 E C 2.214 178.690 176.600 -0.207 0.000 0.974 245 E CA 0.568 56.889 56.400 -0.132 0.000 0.806 245 E CB -0.386 29.239 29.700 -0.125 0.000 0.769 245 E HN 0.554 nan 8.360 nan 0.000 0.451 246 G N 1.364 109.995 108.800 -0.281 0.000 2.450 246 G HA2 -0.267 3.696 3.960 0.005 0.000 0.220 246 G HA3 -0.267 3.696 3.960 0.005 0.000 0.220 246 G C 1.610 176.371 174.900 -0.232 0.000 1.130 246 G CA 1.003 45.907 45.100 -0.326 0.000 0.760 246 G HN 0.316 nan 8.290 nan 0.000 0.557 247 A N 1.314 124.049 122.820 -0.141 0.000 1.832 247 A HA 0.360 4.683 4.320 0.005 0.000 0.214 247 A C 2.857 180.478 177.584 0.062 0.000 1.204 247 A CA 2.183 54.209 52.037 -0.017 0.000 0.606 247 A CB -1.044 17.979 19.000 0.038 0.000 0.849 247 A HN 0.829 nan 8.150 nan 0.000 0.445 248 A N -0.557 122.275 122.820 0.018 0.000 1.978 248 A HA -0.068 4.255 4.320 0.005 0.000 0.220 248 A C 2.127 179.646 177.584 -0.108 0.000 1.170 248 A CA 1.604 53.657 52.037 0.026 0.000 0.636 248 A CB -0.587 18.408 19.000 -0.008 0.000 0.810 248 A HN 0.480 nan 8.150 nan 0.000 0.448 249 L N -2.236 118.801 121.223 -0.311 0.000 2.240 249 L HA -0.027 4.316 4.340 0.005 0.000 0.211 249 L C 2.332 178.691 176.870 -0.851 0.000 1.106 249 L CA 0.758 55.158 54.840 -0.733 0.000 0.793 249 L CB -0.369 41.072 42.059 -1.029 0.000 0.927 249 L HN 0.533 nan 8.230 nan 0.000 0.446 250 F N -0.048 119.519 119.950 -0.638 0.000 2.171 250 F HA -0.218 4.312 4.527 0.005 0.000 0.300 250 F C 1.841 177.271 175.800 -0.618 0.000 1.090 250 F CA 1.490 59.111 58.000 -0.632 0.000 1.293 250 F CB -0.308 38.270 39.000 -0.703 0.000 1.013 250 F HN -0.010 nan 8.300 nan 0.000 0.486 251 W N 0.330 121.427 121.300 -0.339 0.000 2.443 251 W HA 0.065 4.728 4.660 0.005 0.000 0.296 251 W C 2.789 179.097 176.519 -0.350 0.000 1.202 251 W CA 0.914 58.027 57.345 -0.386 0.000 1.312 251 W CB -0.579 28.721 29.460 -0.267 0.000 1.120 251 W HN -0.197 nan 8.180 nan 0.000 0.536 252 R N -0.067 120.383 120.500 -0.084 0.000 2.083 252 R HA -0.207 4.136 4.340 0.005 0.000 0.237 252 R C 1.835 178.209 176.300 0.125 0.000 1.137 252 R CA 2.064 58.166 56.100 0.004 0.000 0.951 252 R CB -0.670 29.628 30.300 -0.002 0.000 0.851 252 R HN 0.174 nan 8.270 nan 0.000 0.434 253 W N -0.036 121.167 121.300 -0.161 0.000 2.519 253 W HA 0.020 4.683 4.660 0.005 0.000 0.266 253 W C 2.017 178.390 176.519 -0.242 0.000 1.253 253 W CA 0.750 57.986 57.345 -0.183 0.000 1.274 253 W CB -0.871 28.471 29.460 -0.196 0.000 1.114 253 W HN 0.126 nan 8.180 nan 0.000 0.596 254 T N 0.506 114.959 114.554 -0.168 0.000 2.837 254 T HA -0.052 4.301 4.350 0.005 0.000 0.248 254 T C 1.624 176.291 174.700 -0.055 0.000 1.033 254 T CA 1.523 63.481 62.100 -0.235 0.000 1.150 254 T CB -0.231 68.291 68.868 -0.576 0.000 0.865 254 T HN 0.128 nan 8.240 nan 0.000 0.425 255 M N -0.287 119.309 119.600 -0.006 0.000 2.405 255 M HA 0.636 5.119 4.480 0.005 0.000 0.292 255 M C 1.316 177.725 176.300 0.183 0.000 1.111 255 M CA -0.024 55.317 55.300 0.068 0.000 0.979 255 M CB 0.741 33.364 32.600 0.038 0.000 1.426 255 M HN 0.273 nan 8.290 nan 0.000 0.509 256 G N 1.854 110.748 108.800 0.158 0.000 2.179 256 G HA2 -0.285 3.679 3.960 0.005 0.000 0.260 256 G HA3 -0.285 3.679 3.960 0.005 0.000 0.260 256 G C -0.157 174.958 174.900 0.358 0.000 0.977 256 G CA 0.589 45.833 45.100 0.241 0.000 0.641 256 G HN 0.788 nan 8.290 nan 0.000 0.533 257 F N -0.585 119.397 119.950 0.053 0.000 2.779 257 F HA 0.774 5.304 4.527 0.005 0.000 0.316 257 F C -0.785 175.037 175.800 0.036 0.000 1.164 257 F CA -1.270 56.753 58.000 0.038 0.000 0.924 257 F CB 0.708 39.717 39.000 0.016 0.000 1.348 257 F HN 0.484 nan 8.300 nan 0.000 0.467 258 N N 0.817 119.542 118.700 0.042 0.000 3.179 258 N HA 0.725 5.468 4.740 0.005 0.000 0.250 258 N C -1.798 173.727 175.510 0.025 0.000 1.507 258 N CA -0.482 52.516 53.050 -0.086 0.000 0.883 258 N CB 1.818 40.307 38.487 0.004 0.000 1.435 258 N HN 1.139 nan 8.380 nan 0.000 0.532 259 A N -0.088 122.720 122.820 -0.020 0.000 2.793 259 A HA 0.861 5.185 4.320 0.005 0.000 0.236 259 A C -0.194 177.433 177.584 0.071 0.000 1.242 259 A CA -0.006 52.072 52.037 0.068 0.000 0.885 259 A CB 0.543 19.561 19.000 0.031 0.000 1.436 259 A HN 0.950 nan 8.150 nan 0.000 0.483 260 T N -3.789 110.820 114.554 0.091 0.000 2.907 260 T HA 0.454 4.807 4.350 0.005 0.000 0.290 260 T C 0.781 175.529 174.700 0.079 0.000 1.066 260 T CA -0.056 62.090 62.100 0.077 0.000 1.012 260 T CB 1.114 70.029 68.868 0.078 0.000 1.184 260 T HN 0.483 nan 8.240 nan 0.000 0.522 261 M N 0.529 120.180 119.600 0.086 0.000 2.144 261 M HA -0.028 4.455 4.480 0.005 0.000 0.260 261 M C 2.042 178.452 176.300 0.183 0.000 1.067 261 M CA 1.823 57.200 55.300 0.128 0.000 1.095 261 M CB -0.828 31.845 32.600 0.121 0.000 1.365 261 M HN 0.884 nan 8.290 nan 0.000 0.406 262 E N -1.283 119.000 120.200 0.137 0.000 2.042 262 E HA -0.142 4.211 4.350 0.005 0.000 0.189 262 E C 1.917 178.600 176.600 0.139 0.000 0.974 262 E CA 1.265 57.751 56.400 0.145 0.000 0.806 262 E CB -0.166 29.571 29.700 0.061 0.000 0.769 262 E HN 0.621 nan 8.360 nan 0.000 0.451 263 S N 0.950 116.719 115.700 0.116 0.000 2.419 263 S HA -0.198 4.276 4.470 0.005 0.000 0.235 263 S C 2.066 176.801 174.600 0.225 0.000 1.019 263 S CA 1.110 59.401 58.200 0.151 0.000 0.982 263 S CB -0.365 62.941 63.200 0.177 0.000 0.789 263 S HN 0.342 nan 8.310 nan 0.000 0.490 264 I N 2.087 122.724 120.570 0.112 0.000 2.454 264 I HA -0.069 4.104 4.170 0.005 0.000 0.254 264 I C 1.726 177.760 176.117 -0.139 0.000 1.156 264 I CA 1.292 62.589 61.300 -0.006 0.000 1.433 264 I CB -0.676 37.195 38.000 -0.214 0.000 1.082 264 I HN 0.374 nan 8.210 nan 0.000 0.432 265 H N -0.839 118.218 119.070 -0.023 0.000 2.548 265 H HA 0.154 4.713 4.556 0.005 0.000 0.268 265 H C 2.130 177.486 175.328 0.047 0.000 0.975 265 H CA 0.546 56.545 56.048 -0.081 0.000 1.195 265 H CB 0.095 29.784 29.762 -0.121 0.000 1.397 265 H HN 0.248 nan 8.280 nan 0.000 0.572 266 R N -0.927 119.684 120.500 0.185 0.000 2.140 266 R HA -0.053 4.290 4.340 0.005 0.000 0.213 266 R C 1.185 177.662 176.300 0.294 0.000 1.059 266 R CA 0.709 56.931 56.100 0.202 0.000 1.000 266 R CB -0.009 30.352 30.300 0.103 0.000 0.910 266 R HN 0.350 nan 8.270 nan 0.000 0.455 267 W N 0.713 122.103 121.300 0.150 0.000 2.388 267 W HA -0.062 4.601 4.660 0.005 0.000 0.294 267 W C 2.345 178.947 176.519 0.138 0.000 1.212 267 W CA 1.344 58.772 57.345 0.139 0.000 1.271 267 W CB -0.120 29.359 29.460 0.031 0.000 1.126 267 W HN 0.157 nan 8.180 nan 0.000 0.535 268 A N -0.968 122.025 122.820 0.288 0.000 1.854 268 A HA -0.196 4.128 4.320 0.005 0.000 0.214 268 A C 1.589 179.272 177.584 0.165 0.000 1.192 268 A CA 1.354 53.467 52.037 0.127 0.000 0.611 268 A CB -1.521 17.430 19.000 -0.081 0.000 0.832 268 A HN 0.447 nan 8.150 nan 0.000 0.442 269 W N -0.525 120.780 121.300 0.007 0.000 2.315 269 W HA -0.261 4.403 4.660 0.006 0.000 0.323 269 W C 2.080 178.552 176.519 -0.078 0.000 1.233 269 W CA 2.181 59.485 57.345 -0.068 0.000 1.267 269 W CB -0.587 28.800 29.460 -0.121 0.000 1.160 269 W HN 0.451 nan 8.180 nan 0.000 0.474 270 W N -0.791 120.740 121.300 0.386 0.000 2.342 270 W HA -0.255 4.408 4.660 0.005 0.000 0.297 270 W C 2.885 179.347 176.519 -0.095 0.000 1.213 270 W CA 1.486 58.924 57.345 0.155 0.000 1.251 270 W CB -1.079 28.460 29.460 0.132 0.000 1.136 270 W HN -0.013 nan 8.180 nan 0.000 0.526 271 C N 0.009 119.449 119.300 0.233 0.000 2.432 271 C HA 0.016 4.479 4.460 0.005 0.000 0.280 271 C C 2.746 177.736 174.990 0.000 0.000 1.353 271 C CA 1.560 60.657 59.018 0.132 0.000 1.766 271 C CB -1.437 26.462 27.740 0.265 0.000 1.924 271 C HN 0.291 nan 8.230 nan 0.000 0.509 272 A N -0.084 122.699 122.820 -0.061 0.000 1.855 272 A HA 0.038 4.362 4.320 0.005 0.000 0.213 272 A C 2.341 179.800 177.584 -0.209 0.000 1.195 272 A CA 1.732 53.701 52.037 -0.113 0.000 0.610 272 A CB -1.059 17.851 19.000 -0.151 0.000 0.837 272 A HN 0.372 nan 8.150 nan 0.000 0.444 273 V N 0.533 120.206 119.914 -0.402 0.000 2.324 273 V HA -0.271 3.852 4.120 0.005 0.000 0.250 273 V C 2.399 178.342 176.094 -0.251 0.000 1.060 273 V CA 2.024 64.057 62.300 -0.446 0.000 1.042 273 V CB -0.684 30.591 31.823 -0.913 0.000 0.650 273 V HN 0.560 nan 8.190 nan 0.000 0.450 274 L N -0.454 120.606 121.223 -0.271 0.000 2.622 274 L HA -0.088 4.255 4.340 0.005 0.000 0.233 274 L C 2.272 178.962 176.870 -0.300 0.000 1.156 274 L CA 0.951 55.564 54.840 -0.378 0.000 0.866 274 L CB -0.718 40.805 42.059 -0.894 0.000 0.980 274 L HN 0.389 nan 8.230 nan 0.000 0.448 275 T N -0.637 113.822 114.554 -0.160 0.000 2.851 275 T HA -0.097 4.257 4.350 0.005 0.000 0.262 275 T C 1.892 176.543 174.700 -0.082 0.000 1.043 275 T CA 1.500 63.591 62.100 -0.015 0.000 1.140 275 T CB -0.011 68.869 68.868 0.020 0.000 0.872 275 T HN 0.346 nan 8.240 nan 0.000 0.446 276 V N -0.482 119.386 119.914 -0.076 0.000 2.878 276 V HA 0.196 4.319 4.120 0.005 0.000 0.250 276 V C 2.192 178.286 176.094 0.000 0.000 1.075 276 V CA 0.682 62.924 62.300 -0.097 0.000 1.096 276 V CB -0.862 31.040 31.823 0.132 0.000 0.724 276 V HN 0.392 nan 8.190 nan 0.000 0.467 277 I N 2.501 123.098 120.570 0.046 0.000 2.233 277 I HA -0.173 4.000 4.170 0.005 0.000 0.243 277 I C 2.901 179.096 176.117 0.129 0.000 1.093 277 I CA 2.103 63.464 61.300 0.100 0.000 1.380 277 I CB -0.730 37.248 38.000 -0.037 0.000 1.067 277 I HN 0.504 nan 8.210 nan 0.000 0.413 278 T N -0.636 113.983 114.554 0.109 0.000 2.962 278 T HA -0.017 4.336 4.350 0.005 0.000 0.270 278 T C 1.886 176.661 174.700 0.126 0.000 1.088 278 T CA 0.874 63.122 62.100 0.247 0.000 1.127 278 T CB -0.304 68.779 68.868 0.357 0.000 0.883 278 T HN 0.333 nan 8.240 nan 0.000 0.493 279 A N 2.036 124.808 122.820 -0.079 0.000 1.841 279 A HA 0.316 4.639 4.320 0.005 0.000 0.214 279 A C 2.745 180.217 177.584 -0.187 0.000 1.195 279 A CA 1.439 53.276 52.037 -0.332 0.000 0.611 279 A CB -1.576 16.814 19.000 -1.017 0.000 0.835 279 A HN 0.564 nan 8.150 nan 0.000 0.443 280 G N -0.107 108.673 108.800 -0.034 0.000 2.418 280 G HA2 -0.184 3.779 3.960 0.005 0.000 0.217 280 G HA3 -0.184 3.779 3.960 0.005 0.000 0.217 280 G C 1.528 176.496 174.900 0.112 0.000 1.158 280 G CA 1.111 46.317 45.100 0.177 0.000 0.771 280 G HN 0.456 nan 8.290 nan 0.000 0.545 281 I N 1.287 121.928 120.570 0.119 0.000 2.208 281 I HA -0.119 4.055 4.170 0.005 0.000 0.245 281 I C 3.062 179.042 176.117 -0.228 0.000 1.097 281 I CA 1.021 62.248 61.300 -0.122 0.000 1.363 281 I CB -0.370 37.381 38.000 -0.416 0.000 1.051 281 I HN 0.253 nan 8.210 nan 0.000 0.413 282 G N 1.113 109.840 108.800 -0.122 0.000 2.440 282 G HA2 -0.203 3.760 3.960 0.005 0.000 0.218 282 G HA3 -0.203 3.760 3.960 0.005 0.000 0.218 282 G C 1.572 176.501 174.900 0.049 0.000 1.154 282 G CA 0.522 45.606 45.100 -0.027 0.000 0.767 282 G HN 0.224 nan 8.290 nan 0.000 0.552 283 I N 0.531 121.149 120.570 0.081 0.000 2.500 283 I HA 0.054 4.228 4.170 0.005 0.000 0.252 283 I C 2.757 178.940 176.117 0.111 0.000 1.142 283 I CA 0.478 61.857 61.300 0.132 0.000 1.451 283 I CB -0.804 37.283 38.000 0.146 0.000 1.093 283 I HN 0.167 nan 8.210 nan 0.000 0.430 284 L N 0.329 121.582 121.223 0.051 0.000 2.012 284 L HA -0.228 4.116 4.340 0.005 0.000 0.210 284 L C 2.454 179.331 176.870 0.012 0.000 1.073 284 L CA 1.502 56.353 54.840 0.019 0.000 0.748 284 L CB -0.440 41.623 42.059 0.007 0.000 0.891 284 L HN 0.210 nan 8.230 nan 0.000 0.431 285 L N -1.287 119.953 121.223 0.028 0.000 2.478 285 L HA -0.026 4.317 4.340 0.005 0.000 0.223 285 L C 1.054 177.933 176.870 0.016 0.000 1.140 285 L CA -0.093 54.770 54.840 0.039 0.000 0.842 285 L CB -0.265 41.870 42.059 0.126 0.000 0.953 285 L HN 0.039 nan 8.230 nan 0.000 0.452 286 S N 0.416 116.156 115.700 0.067 0.000 2.465 286 S HA 0.349 4.823 4.470 0.005 0.000 0.280 286 S C 1.179 175.474 174.600 -0.509 0.000 1.232 286 S CA 0.490 58.595 58.200 -0.158 0.000 1.066 286 S CB 0.767 63.980 63.200 0.023 0.000 0.929 286 S HN 0.579 nan 8.310 nan 0.000 0.494 287 G N 3.591 112.052 108.800 -0.565 0.000 2.320 287 G HA2 -0.335 3.629 3.960 0.005 0.000 0.242 287 G HA3 -0.335 3.629 3.960 0.005 0.000 0.242 287 G C 1.136 175.954 174.900 -0.138 0.000 1.033 287 G CA 0.740 45.676 45.100 -0.274 0.000 0.620 287 G HN 0.611 nan 8.290 nan 0.000 0.517 288 T N -0.429 114.038 114.554 -0.145 0.000 2.851 288 T HA 0.253 4.606 4.350 0.005 0.000 0.262 288 T C 2.313 176.958 174.700 -0.091 0.000 1.043 288 T CA 2.259 64.305 62.100 -0.089 0.000 1.140 288 T CB 0.037 68.865 68.868 -0.065 0.000 0.872 288 T HN 0.343 nan 8.240 nan 0.000 0.446 289 V N -0.106 119.733 119.914 -0.125 0.000 3.090 289 V HA 0.336 4.459 4.120 0.005 0.000 0.237 289 V C 0.299 176.273 176.094 -0.200 0.000 1.209 289 V CA 0.179 62.409 62.300 -0.116 0.000 1.209 289 V CB 1.129 32.905 31.823 -0.077 0.000 0.971 289 V HN 0.105 nan 8.190 nan 0.000 0.477 290 V N 0.471 120.153 119.914 -0.387 0.000 2.628 290 V HA 0.418 4.541 4.120 0.005 0.000 0.306 290 V C 0.363 176.149 176.094 -0.514 0.000 1.045 290 V CA -0.072 61.866 62.300 -0.602 0.000 0.905 290 V CB 1.872 32.856 31.823 -1.397 0.000 0.997 290 V HN 0.394 nan 8.190 nan 0.000 0.436 291 D N 2.168 122.374 120.400 -0.323 0.000 2.454 291 D HA 0.072 4.715 4.640 0.005 0.000 0.219 291 D C 0.428 176.683 176.300 -0.075 0.000 1.081 291 D CA 0.332 54.266 54.000 -0.110 0.000 0.867 291 D CB 0.455 41.224 40.800 -0.052 0.000 1.054 291 D HN 0.477 nan 8.370 nan 0.000 0.500 292 N N 0.105 118.716 118.700 -0.148 0.000 2.675 292 N HA 0.047 4.791 4.740 0.005 0.000 0.254 292 N C -0.266 175.295 175.510 0.086 0.000 1.224 292 N CA -0.439 52.614 53.050 0.006 0.000 0.777 292 N CB -0.190 38.330 38.487 0.055 0.000 1.256 292 N HN 0.097 nan 8.380 nan 0.000 0.531 293 W N 1.256 122.676 121.300 0.200 0.000 2.308 293 W HA -0.254 4.409 4.660 0.005 0.000 0.301 293 W C 1.774 178.499 176.519 0.343 0.000 1.220 293 W CA 0.973 58.466 57.345 0.247 0.000 1.240 293 W CB -0.363 29.218 29.460 0.201 0.000 1.142 293 W HN 0.628 nan 8.180 nan 0.000 0.521 294 Y N 0.081 120.581 120.300 0.334 0.000 2.181 294 Y HA -0.265 4.288 4.550 0.006 0.000 0.288 294 Y C 2.163 178.082 175.900 0.031 0.000 1.146 294 Y CA 1.572 59.672 58.100 -0.000 0.000 1.164 294 Y CB -0.705 37.693 38.460 -0.104 0.000 0.982 294 Y HN -0.185 nan 8.280 nan 0.000 0.515 295 L N -0.688 120.627 121.223 0.152 0.000 2.056 295 L HA -0.191 4.152 4.340 0.005 0.000 0.207 295 L C 2.195 179.110 176.870 0.076 0.000 1.078 295 L CA 1.739 56.599 54.840 0.033 0.000 0.749 295 L CB -1.721 40.399 42.059 0.100 0.000 0.901 295 L HN 0.597 nan 8.230 nan 0.000 0.433 296 W N 0.364 121.690 121.300 0.043 0.000 2.338 296 W HA -0.256 4.407 4.660 0.005 0.000 0.304 296 W C 2.377 179.043 176.519 0.245 0.000 1.212 296 W CA 2.381 59.819 57.345 0.156 0.000 1.264 296 W CB -0.141 29.442 29.460 0.204 0.000 1.142 296 W HN 0.161 nan 8.180 nan 0.000 0.512 297 A N -0.488 122.597 122.820 0.442 0.000 2.015 297 A HA -0.118 4.205 4.320 0.005 0.000 0.219 297 A C 1.932 179.468 177.584 -0.079 0.000 1.163 297 A CA 1.904 54.078 52.037 0.229 0.000 0.646 297 A CB -0.966 18.246 19.000 0.352 0.000 0.806 297 A HN 0.214 nan 8.150 nan 0.000 0.448 298 V N 0.173 119.950 119.914 -0.229 0.000 2.379 298 V HA -0.202 3.921 4.120 0.005 0.000 0.245 298 V C 2.456 178.421 176.094 -0.216 0.000 1.044 298 V CA 2.146 64.278 62.300 -0.280 0.000 1.036 298 V CB -0.546 31.069 31.823 -0.347 0.000 0.664 298 V HN 0.742 nan 8.190 nan 0.000 0.453 299 K N -0.560 119.698 120.400 -0.237 0.000 2.280 299 K HA -0.178 4.145 4.320 0.005 0.000 0.202 299 K C 1.514 177.793 176.600 -0.535 0.000 1.047 299 K CA 1.405 57.476 56.287 -0.359 0.000 0.942 299 K CB -0.103 32.153 32.500 -0.406 0.000 0.739 299 K HN 0.577 nan 8.250 nan 0.000 0.457 300 H N -0.845 118.005 119.070 -0.368 0.000 2.487 300 H HA 0.149 4.709 4.556 0.005 0.000 0.290 300 H C 0.479 175.680 175.328 -0.212 0.000 1.081 300 H CA 0.374 56.210 56.048 -0.353 0.000 1.116 300 H CB 0.816 30.226 29.762 -0.586 0.000 1.560 300 H HN 0.464 nan 8.280 nan 0.000 0.548 301 G N 1.907 110.644 108.800 -0.106 0.000 2.321 301 G HA2 -0.330 3.633 3.960 0.005 0.000 0.287 301 G HA3 -0.330 3.633 3.960 0.005 0.000 0.287 301 G C 0.933 175.811 174.900 -0.037 0.000 1.018 301 G CA 0.786 45.840 45.100 -0.077 0.000 0.855 301 G HN 0.418 nan 8.290 nan 0.000 0.507 302 M N -0.452 119.140 119.600 -0.012 0.000 2.414 302 M HA 0.343 4.826 4.480 0.005 0.000 0.251 302 M C 1.483 177.845 176.300 0.102 0.000 1.116 302 M CA 0.780 56.116 55.300 0.061 0.000 1.056 302 M CB 0.643 33.326 32.600 0.139 0.000 1.388 302 M HN 0.441 nan 8.290 nan 0.000 0.487 303 A N 2.908 125.731 122.820 0.006 0.000 2.320 303 A HA 0.536 4.860 4.320 0.005 0.000 0.287 303 A C -2.007 175.561 177.584 -0.025 0.000 1.181 303 A CA -1.281 50.767 52.037 0.019 0.000 0.831 303 A CB -0.458 18.364 19.000 -0.296 0.000 1.102 303 A HN 0.143 nan 8.150 nan 0.000 0.513 304 P HA 0.412 nan 4.420 nan 0.000 0.269 304 P C -0.453 176.591 177.300 -0.426 0.000 1.215 304 P CA -0.009 62.964 63.100 -0.211 0.000 0.780 304 P CB 1.047 32.617 31.700 -0.217 0.000 0.898 305 A N 2.101 124.638 122.820 -0.471 0.000 2.350 305 A HA 0.712 5.035 4.320 0.005 0.000 0.324 305 A C -1.294 176.000 177.584 -0.483 0.000 1.118 305 A CA -0.606 51.197 52.037 -0.390 0.000 0.783 305 A CB 0.871 19.777 19.000 -0.157 0.000 1.236 305 A HN 0.524 nan 8.150 nan 0.000 0.457 306 Y N 0.670 121.002 120.300 0.052 0.000 2.570 306 Y HA 0.536 5.090 4.550 0.006 0.000 0.345 306 Y C -2.044 173.876 175.900 0.033 0.000 1.014 306 Y CA -2.244 55.881 58.100 0.042 0.000 1.063 306 Y CB 0.896 39.384 38.460 0.046 0.000 1.272 306 Y HN 0.510 nan 8.280 nan 0.000 0.477 307 P HA -0.012 nan 4.420 nan 0.000 0.264 307 P C -0.650 176.717 177.300 0.112 0.000 1.193 307 P CA -0.224 62.944 63.100 0.113 0.000 0.763 307 P CB 0.508 32.260 31.700 0.087 0.000 0.810 308 E N 2.789 123.040 120.200 0.084 0.000 1.795 308 E HA 0.040 4.393 4.350 0.005 0.000 0.261 308 E C 0.147 176.777 176.600 0.049 0.000 1.238 308 E CA -0.186 56.257 56.400 0.072 0.000 1.001 308 E CB -0.013 29.721 29.700 0.058 0.000 1.065 308 E HN 0.169 nan 8.360 nan 0.000 0.418 309 V N 4.158 124.098 119.914 0.044 0.000 3.506 309 V HA 0.064 4.188 4.120 0.005 0.000 0.263 309 V C 0.358 176.463 176.094 0.019 0.000 1.203 309 V CA 0.202 62.517 62.300 0.026 0.000 1.133 309 V CB 0.874 32.706 31.823 0.016 0.000 0.802 309 V HN 0.413 nan 8.190 nan 0.000 0.459 310 V N -1.030 118.897 119.914 0.023 0.000 2.851 310 V HA 0.681 4.805 4.120 0.005 0.000 0.307 310 V C -0.722 175.386 176.094 0.024 0.000 1.129 310 V CA 0.019 62.329 62.300 0.017 0.000 0.932 310 V CB 2.457 34.285 31.823 0.008 0.000 1.024 310 V HN 0.300 nan 8.190 nan 0.000 0.426 311 T N 3.432 117.998 114.554 0.020 0.000 2.802 311 T HA 0.816 5.169 4.350 0.005 0.000 0.311 311 T C -1.631 173.080 174.700 0.018 0.000 1.405 311 T CA 0.257 62.371 62.100 0.023 0.000 1.016 311 T CB 1.749 70.633 68.868 0.026 0.000 1.352 311 T HN 1.283 nan 8.240 nan 0.000 0.498 312 A N 2.237 125.069 122.820 0.020 0.000 2.374 312 A HA 0.731 5.054 4.320 0.005 0.000 0.305 312 A C -0.585 177.011 177.584 0.019 0.000 1.053 312 A CA -0.531 51.515 52.037 0.016 0.000 0.726 312 A CB 1.323 20.332 19.000 0.016 0.000 1.229 312 A HN 0.752 nan 8.150 nan 0.000 0.431 313 V N 2.757 122.679 119.914 0.013 0.000 2.585 313 V HA 0.027 4.150 4.120 0.005 0.000 0.296 313 V C 0.711 176.815 176.094 0.017 0.000 1.035 313 V CA -0.251 62.057 62.300 0.013 0.000 1.084 313 V CB 0.711 32.536 31.823 0.004 0.000 0.953 313 V HN 0.863 nan 8.190 nan 0.000 0.483 314 N N 7.009 125.729 118.700 0.032 0.000 2.415 314 N HA 0.204 4.947 4.740 0.005 0.000 0.250 314 N C -1.641 173.891 175.510 0.036 0.000 1.127 314 N CA -1.990 51.096 53.050 0.059 0.000 0.945 314 N CB 1.447 39.987 38.487 0.088 0.000 1.196 314 N HN 0.281 nan 8.380 nan 0.000 0.499 315 P HA -0.126 nan 4.420 nan 0.000 0.216 315 P C 0.684 177.908 177.300 -0.127 0.000 1.150 315 P CA 1.263 64.295 63.100 -0.114 0.000 0.843 315 P CB -0.026 31.541 31.700 -0.221 0.000 0.787 316 Y N 0.104 120.400 120.300 -0.006 0.000 2.365 316 Y HA -0.154 4.400 4.550 0.006 0.000 0.287 316 Y C 1.209 177.106 175.900 -0.006 0.000 1.162 316 Y CA 0.950 59.046 58.100 -0.007 0.000 1.260 316 Y CB -0.753 37.702 38.460 -0.009 0.000 0.976 316 Y HN 0.074 nan 8.280 nan 0.000 0.548 317 E N 0.738 121.009 120.200 0.119 0.000 2.341 317 E HA 0.101 4.455 4.350 0.005 0.000 0.279 317 E C 0.225 176.843 176.600 0.030 0.000 1.395 317 E CA -0.197 56.244 56.400 0.068 0.000 1.648 317 E CB -0.114 29.620 29.700 0.057 0.000 1.524 317 E HN 0.212 nan 8.360 nan 0.000 0.462 318 T N 0.000 114.564 114.554 0.017 0.000 3.816 318 T HA 0.000 4.353 4.350 0.005 0.000 0.228 318 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 318 T CB 0.000 68.869 68.868 0.001 0.000 0.612 318 T HN 0.000 nan 8.240 nan 0.000 0.658